(3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-fluoro-3-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 535374
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cc(c(cc1)F)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1)C)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C20H25FN2O3/c1-13-7-14(5-6-17(13)21)8-22-9-16-10-23(18(24)15-3-2-4-15)12-20(16,11-22)19(25)26/h5-7,15-16H,2-4,8-12H2,1H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: GHUNWIKGCXSGOT-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.486135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4519881
• LogD (pH = 7.4): -0.45935872
• Log P: -0.4499162
• 摩尔折射率: 95.7993 cm^3
• 极化性: 36.79352 Å^3
• 极化表面积: 60.85 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: 2.53
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4