(3aR,6aR)-2-(oxan-4-yl)-5-(2,4,5-trifluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 332611
• 分子式: C19H21F3N2O4
• 平均质量: 398.3762496
• 单一同位素质量: 398.14534182
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(c(c3)F)F)F)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)F
• InChI: InChI=1S/C19H21F3N2O4/c20-14-6-16(22)15(21)5-13(14)17(25)24-8-11-7-23(12-1-3-28-4-2-12)9-19(11,10-24)18(26)27/h5-6,11-12H,1-4,7-10H2,(H,26,27)/t11-,19-/m1/s1
• InChIKey: KKNVZYLRCANEHA-NSPYISDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.93096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.814428
• LogD (pH = 7.4): -1.8135527
• Log P: -1.8135202
• 摩尔折射率: 93.7241 cm^3
• 极化性: 35.14169 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3