(3aS,6aS)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 853675
• 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(c3nc4c(cc3C#N)CCCC4)C1)CN(C2)C)C(=O)O
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c1-21-8-14-9-22(11-18(14,10-21)17(23)24)16-13(7-19)6-12-4-2-3-5-15(12)20-16/h6,14H,2-5,8-11H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: AAUZNFUCWGJIPX-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9142959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83732796
• LogD (pH = 7.4): -0.8375005
• Log P: -0.8349294
• 摩尔折射率: 91.0928 cm^3
• 极化性: 34.21695 Å^3
• 极化表面积: 80.46 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: 2.1
• LOG S: -5.71
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 2