3-[(3'aS,6'aR)-7-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

• ChemBase ID: 209203
• Molecular Formular: C27H28ClN3O7
• Molecular Mass: 541.98012
• Monoisotopic Mass: 541.16157793
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CCC(=O)O)C(=O)Nc3c2cc(C)cc3Cl)ccc1OC
• InChI: InChI=1S/C27H28ClN3O7/c1-13-10-15-23(16(28)11-13)29-26(36)27(15)22-21(17(30-27)5-7-20(32)33)24(34)31(25(22)35)9-8-14-4-6-18(37-2)19(12-14)38-3/h4,6,10-12,17,21-22,30H,5,7-9H2,1-3H3,(H,29,36)(H,32,33)/t17?,21-,22+,27?/m1/s1
• InChIKey: PXJBKSHAMFYIAA-VKKUGUIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
• IUPAC Traditional name: 3-[(3'aS,6'aR)-7-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

Database IDs

• PubChem SID: 164265113
• PubChem CID: 16402657

CALCULATED PROPERTIES

• Acid pKa: 3.5997138
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.04356517
• LogD (pH = 7.4): -0.1107988
• Log P: -0.04266553
• Molar Refractivity: 138.023 cm^3
• Polarizability: 53.156967 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds