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Chemical ID: 6041866
Chemical ID:
6041866
Name [?]:
5-(3-pyrrolidin-1-ylcarbonylpropyl)-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCCC3
InChi [?]:
InChI=1/C20H28N2O3/c1-20(2,3)15-8-9-17-16(13-15)22(19(24)14-25-17)12-6-7-18(23)21-10-4-5-11-21/h8-9,13H,4-7,10-12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,24,17,18,6,7,22,25,16,10,14,5,9,8,19,12,2,21,11,20,13,15/E:(1,2,3)(4,5)(10,11)/rA:25nCCCCCCCCCCNCOCOCCCCONCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;s17;s18;d19;s19;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3208 |
Area: | 572.004 |
Solvation: | -3.97932 |
Coulombic: | -40.6528 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.448 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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