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Chemical ID: 3980121
Chemical ID:
3980121
Name [?]:
4-(hydroxymethyl)-2-(1-naphthyl)-6,8-dioxo-7-tert-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C22H24N2O5/c1-21(2,3)24-18(26)15-16(19(24)27)22(11-25,20(28)29)23-17(15)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15-17,23,25H,11H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,27,22,29,23,26,21,15,24,25,20,8,12,9,6,13,17,2,11,10,5,16,7,14,18,19/E:(1,2,3)(28,29)/rA:29cCCCCNCOCCNCCCOCOCOOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s11;d17;s17;s9;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.77261 |
Area: | 528.385 |
Solvation: | -5.43703 |
Coulombic: | -76.2154 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.436 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.16 |
LogP (Chemaxon): | -1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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