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

• ChemBase编号: 503051
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(cc(cc1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H25FN2O4/c1-27-16-6-5-14(17(21)7-16)8-22-9-15-10-23(18(24)13-3-2-4-13)12-20(15,11-22)19(25)26/h5-7,13,15H,2-4,8-12H2,1H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: LHOCYFOQSDDSMH-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1726792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.118127
• LogD (pH = 7.4): -1.1595434
• Log P: -1.1182377
• 摩尔折射率: 97.2213 cm^3
• 极化性: 37.57945 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5