(3aR,6aR)-2-(3,4-dimethylbenzoyl)-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 555864
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c(cc1)C)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-12-3-4-14(7-13(12)2)16(22)20-9-15-8-19(5-6-21)10-18(15,11-20)17(23)24/h3-4,7,15,21H,5-6,8-11H2,1-2H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: XMVIEEUGDZESLY-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1690865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8668514
• LogD (pH = 7.4): -1.8705852
• Log P: -1.865854
• Molar Refractivity: 90.9741 cm^3
• Polarizability: 34.496937 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.44
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4