7-(2-hydroxyethyl)-2-(2-methylquinolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 436695
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2c3c(nc(c2)C)cccc3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-15-13-18(16-5-2-3-6-17(16)21-15)23-10-8-20(14-23)7-4-9-22(11-12-24)19(20)25/h2-3,5-6,13,24H,4,7-12,14H2,1H3
• InChIKey: GXAIUWGCEKQHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(2-methylquinolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(2-methylquinolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(2-methylquinolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15782148
• LogD (pH = 7.4): 0.44101048
• Log P: 1.6321216
• 摩尔折射率: 97.9046 cm^3
• 极化性: 38.6272 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.36
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3