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

• ChemBase编号: 463490
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@]12([C@H](CN(c3nc4c(cc3C#N)CCCC4)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-12(24)22-8-15-9-23(11-19(15,10-22)18(25)26)17-14(7-20)6-13-4-2-3-5-16(13)21-17/h6,15H,2-5,8-11H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: GOMRJIHNYYBGBC-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7349048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.504736
• LogD (pH = 7.4): -2.36836
• Log P: 0.015922923
• 摩尔折射率: 95.364 cm^3
• 极化性: 35.78213 Å^3
• 极化表面积: 97.53 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: 1.51
• LOG S: -3.34
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 2