(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-fluoro-4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 360575
• 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)c1cc(c(cc1)C)F)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C20H25FN2O3/c1-13-5-6-15(7-17(13)21)18(24)23-10-16-9-22(8-14-3-2-4-14)11-20(16,12-23)19(25)26/h5-7,14,16H,2-4,8-12H2,1H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: CCMLWBGFMHHABB-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2013524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32322004
• LogD (pH = 7.4): -0.3218775
• Log P: -0.32164237
• 摩尔折射率: 96.4 cm^3
• 极化性: 36.586334 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: 2.49
• LOG S: -3.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4