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

• ChemBase编号: 569594
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc3c(c(c2)C)ccc(c3)OC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C21H27N3O3/c1-15-12-19(22-18-13-16(27-2)4-5-17(15)18)24-9-7-21(14-24)6-3-8-23(10-11-25)20(21)26/h4-5,12-13,25H,3,6-11,14H2,1-2H3
• InChIKey: PMIBTRZRXJPAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1138046
• LogD (pH = 7.4): 2.3140788
• Log P: 2.450959
• 摩尔折射率: 105.131 cm^3
• 极化性: 41.137344 Å^3
• 极化表面积: 65.9 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: 1.14
• LOG S: -2.87
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4