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

• ChemBase编号: 527360
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: [C@@]12([C@H](CN(C1)c1c(C#N)cccn1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: N#Cc1cccnc1N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c19-8-13-4-3-7-20-16(13)22-10-14-9-21(15-5-1-2-6-15)11-18(14,12-22)17(23)24/h3-4,7,14-15H,1-2,5-6,9-12H2,(H,23,24)/t14-,18-/m0/s1
• InChIKey: YSLSNRZYSSGUQQ-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8887664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80575883
• LogD (pH = 7.4): -0.8051822
• Log P: -0.805162
• 摩尔折射率: 90.4476 cm^3
• 极化性: 34.369217 Å^3
• 极化表面积: 80.46 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.55
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3