8-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 531880
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(c(c1)O)cc(cc3)C)CCC2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H25N3O3/c1-14-4-5-17-16(10-14)18(24)11-15(21-17)12-23-8-3-6-20(7-9-23)13-22(2)19(25)26-20/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: GJGPYTQNDNIPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.267794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3936068
• LogD (pH = 7.4): 2.0682023
• Log P: 2.5062232
• 摩尔折射率: 98.933 cm^3
• 极化性: 39.6897 Å^3
• 极化表面积: 65.9 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: 2.78
• LOG S: -3.16
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2