(3aS,6aS)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 553026
• Molecular Formular: C18H25ClN2O5
• Molecular Mass: 384.8545
• Monoisotopic Mass: 384.14519959
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(c(c(c1)OC)OC)Cl)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(Cl)c(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C18H25ClN2O5/c1-25-15-6-12(5-14(19)16(15)26-2)7-21-9-13-8-20(3-4-22)10-18(13,11-21)17(23)24/h5-6,13,22H,3-4,7-11H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: FPPSCUXYUPXCJK-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-chloro-4,5-dimethoxybenzyl)-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1717374
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.127579
• LogD (pH = 7.4): -2.0309672
• Log P: -1.9836899
• Molar Refractivity: 98.2938 cm^3
• Polarizability: 38.472668 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.93
• LOG S: -5.72
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 7