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

• ChemBase编号: 369986
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1c(cncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1ccncc1C
• InChI: InChI=1S/C20H29N3O2/c1-15-9-21-8-7-16(15)10-22-11-17-12-23(18-5-3-2-4-6-18)14-20(17,13-22)19(24)25/h7-9,17-18H,2-6,10-14H2,1H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: JKQHLTWAJNJMAA-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7156675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7055895
• LogD (pH = 7.4): -0.9791217
• Log P: -0.4695478
• 摩尔折射率: 98.1688 cm^3
• 极化性: 38.3492 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.79
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4