2-(2-hydroxyethyl)-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 664045
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(nccc3)c(cc1)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(c3c2cccn3)C)CCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-17-4-5-18(19-3-2-10-23-21(17)19)15-24-11-8-22(9-12-24)7-6-20(27)25(16-22)13-14-26/h2-5,10,26H,6-9,11-16H2,1H3
• InChIKey: XFLYOSKKOMOZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5727135
• LogD (pH = 7.4): -0.19814953
• Log P: 1.78016
• 摩尔折射率: 107.0176 cm^3
• 极化性: 42.715584 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4