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

• ChemBase编号: 850415
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1c(C#N)cccn1)C(=O)O
• Canonical SMILES: N#Cc1cccnc1N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-19(2)15(24)21-8-12-7-20(9-16(12,10-21)14(22)23)13-11(6-17)4-3-5-18-13/h3-5,12H,7-10H2,1-2H3,(H,22,23)/t12-,16-/m0/s1
• InChIKey: HOKSXMKSUPHDOJ-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(3-cyanopyridin-2-yl)-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(3-cyanopyridin-2-yl)-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-cyano-2-pyridinyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4950163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7458835
• LogD (pH = 7.4): -3.5837207
• Log P: -0.72601724
• 摩尔折射率: 86.7757 cm^3
• 极化性: 32.312103 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.42
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 2