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

• ChemBase编号: 503128
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)c1c(c(ncc1)OC)C#N)C(=O)O
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-26-15-13(6-19)14(4-5-20-15)21-7-12-8-22(16(23)11-2-3-11)10-18(12,9-21)17(24)25/h4-5,11-12H,2-3,7-10H2,1H3,(H,24,25)/t12-,18-/m1/s1
• InChIKey: HKYZWWQPVGRJDN-KZULUSFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.51076
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3484085
• LogD (pH = 7.4): -3.0839484
• Log P: -0.46416208
• 摩尔折射率: 92.168 cm^3
• 极化性: 34.82194 Å^3
• 极化表面积: 106.76 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.92
• 极化表面积: 106.76 Å^2
• 可自由旋转的化学键: 4