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

• ChemBase编号: 608595
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: [C@@]12([C@H](CN(C1)c1c(c(ncc1)OC)C#N)CN(C2)C)C(=O)O
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C15H18N4O3/c1-18-6-10-7-19(9-15(10,8-18)14(20)21)12-3-4-17-13(22-2)11(12)5-16/h3-4,10H,6-9H2,1-2H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: XHFGMOONYBUGCF-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6457762
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3190305
• LogD (pH = 7.4): -2.3207812
• Log P: -2.3180854
• 摩尔折射率: 80.4976 cm^3
• 极化性: 30.293922 Å^3
• 极化表面积: 89.69 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: 1
• Log P: 1.22
• LOG S: -4.78
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3