(3aS,6aS)-2-cyclopentanecarbonyl-5-(2-methylpyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 705377
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)c1cc(ncc1)C)C(=O)O
• Canonical SMILES: Cc1nccc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-13-8-16(6-7-20-13)21-9-15-10-22(12-19(15,11-21)18(24)25)17(23)14-4-2-3-5-14/h6-8,14-15H,2-5,9-12H2,1H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: RXGJYPOBSSFGCF-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-(2-methylpyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-(2-methylpyridin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(2-methyl-4-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1991115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5186263
• LogD (pH = 7.4): -0.54157126
• Log P: -0.5358271
• 摩尔折射率: 93.4632 cm^3
• 极化性: 35.83441 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3