(3aR,6aR)-2-cyclohexyl-5-(3-hydroxypyridine-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 451859
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)c3ncccc3O)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ncccc1O)C1CCCCC1
• InChI: InChI=1S/C19H25N3O4/c23-15-7-4-8-20-16(15)17(24)22-10-13-9-21(14-5-2-1-3-6-14)11-19(13,12-22)18(25)26/h4,7-8,13-14,23H,1-3,5-6,9-12H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: YISDDFIIHJMQBH-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.980023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8934861
• LogD (pH = 7.4): -1.1466743
• Log P: -0.8927666
• 摩尔折射率: 95.0656 cm^3
• 极化性: 36.72302 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.65
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3