8-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 826993
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H22N4O3/c20-11-13-9-12-3-1-2-4-15(12)21-17(13)23-7-5-19(6-8-23)14(18(25)26)10-16(24)22-19/h9,14H,1-8,10H2,(H,22,24)(H,25,26)
• InChIKey: QGGCTLNAZQZRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-cyano-5,6,7,8-tetrahydro-2-quinolinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.210477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88578075
• LogD (pH = 7.4): -2.2010567
• Log P: 0.35069445
• 摩尔折射率: 95.1196 cm^3
• 极化性: 35.782173 Å^3
• 极化表面积: 106.32 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: 2
• Log P: 0.9
• LOG S: -2.82
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 2