(3aS,6aS)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 600081
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(c(c(cc3)F)F)F)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc(c(c1F)F)F)C1CCCC1
• InChI: InChI=1S/C19H21F3N2O3/c20-14-6-5-13(15(21)16(14)22)17(25)24-8-11-7-23(12-3-1-2-4-12)9-19(11,10-24)18(26)27/h5-6,11-12H,1-4,7-10H2,(H,26,27)/t11-,19-/m0/s1
• InChIKey: UUFPANUSGDLUHM-WLRWDXFRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9536848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42096606
• LogD (pH = 7.4): -0.4200135
• Log P: -0.41999772
• 摩尔折射率: 91.6618 cm^3
• 极化性: 34.372425 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3