9-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

• ChemBase编号: 649994
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(c(cc(n1)CN1CCC3(CC(=O)NC(=O)C3)CC1)O)c(ccc2C)C
• Canonical SMILES: O=C1NC(=O)CC2(C1)CCN(CC2)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H25N3O3/c1-13-3-4-14(2)20-19(13)16(25)9-15(22-20)12-24-7-5-21(6-8-24)10-17(26)23-18(27)11-21/h3-4,9H,5-8,10-12H2,1-2H3,(H,22,25)(H,23,26,27)
• InChIKey: KKOFZRFKQXJGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• IUPAC传统名: 9-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• 别名: 9-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.348404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16507395
• LogD (pH = 7.4): 1.7071269
• Log P: 1.9681442
• 摩尔折射率: 102.506 cm^3
• 极化性: 40.83456 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2