(3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(3-fluorophenyl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 628548
• 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(C(=O)N(C)C)C1)CN(C2)C(=O)CCc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H24FN3O4/c1-21(2)18(27)23-10-14-9-22(11-19(14,12-23)17(25)26)16(24)7-6-13-4-3-5-15(20)8-13/h3-5,8,14H,6-7,9-12H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: OZAQRJMIVPTORY-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.070441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0057493
• LogD (pH = 7.4): -2.6810486
• Log P: 0.43624228
• 摩尔折射率: 96.2095 cm^3
• 极化性: 36.661846 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4