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Chemical ID: 3938248
Chemical ID:
3938248
Name [?]:
methyl 6-(4-chlorophenyl)-3-methyl-2,4-dioxo-8-propyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylate
SMILES [?]:
CCCC1(C2C(C(N1)c3ccc(cc3)Cl)C(=O)N(C2=O)C)C(=O)OC
InChi [?]:
InChI=1/C18H21ClN2O4/c1-4-9-18(17(24)25-3)13-12(15(22)21(2)16(13)23)14(20-18)10-5-7-11(19)8-6-10/h5-8,12-14,20H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,25,2,10,14,11,13,3,9,12,6,5,7,16,19,22,4,15,8,18,17,20,23,24/E:(5,6)(7,8)/rA:25cCCCCCCCNCCCCCCClCONCOCCOOC/rB:s1;s2;s3;s4;s5;s6;s4s7;s7;s9;d10;s11;d12;d9s13;s12;s6;d16;s16;s5s18;d19;s18;s4;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.58901 |
Area: | 508.632 |
Solvation: | -4.1268 |
Coulombic: | -52.2552 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.823 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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