ChemDB: Chemical Search
Download
Chemical ID: 6148453
Chemical ID:
6148453
Name [?]:
7-isopropyl-3-phenyl-2-(2-thienyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione
SMILES [?]:
CC(C)N1C(=O)C2C(N(OC2C1=O)c3ccccc3)c4cccs4
InChi [?]:
InChI=1/C18H18N2O3S/c1-11(2)19-17(21)14-15(13-9-6-10-24-13)20(23-16(14)18(19)22)12-7-4-3-5-8-12/h3-11,14-16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,18,22,15,19,21,23,2,14,20,7,8,11,5,12,4,9,6,13,10,24/E:(1,2)(4,5)(7,8)/rA:24cCCCNCOCCNOCCOCCCCCCCCCCS/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s7s10;s4s11;d12;s9;s14;d15;s16;d17;d14s18;s8;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.93481 |
Area: | 487.075 |
Solvation: | -4.24207 |
Coulombic: | -32.3183 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.66 |
LogP (Chemaxon): | 2.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|