(3aR,6aR)-2-acetyl-5-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 407246
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CC(=O)NCCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O4/c1-13(24)23-9-15-8-22(11-19(15,12-23)18(26)27)10-17(25)21-7-6-14-2-4-16(20)5-3-14/h2-5,15H,6-12H2,1H3,(H,21,25)(H,26,27)/t15-,19-/m1/s1
• InChIKey: MPJAIDOIGHWYJG-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-(2-{[2-(4-fluorophenyl)ethyl]amino}-2-oxoethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2766404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9924066
• LogD (pH = 7.4): -3.065518
• Log P: -2.993264
• 摩尔折射率: 96.3164 cm^3
• 极化性: 37.030884 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.13
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6