8-[(8-methylquinolin-5-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 412662
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c3c(nccc3)c(cc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C23H31N3O2/c1-4-6-18(3)26-16-23(28-22(26)27)10-13-25(14-11-23)15-19-9-8-17(2)21-20(19)7-5-12-24-21/h5,7-9,12,18H,4,6,10-11,13-16H2,1-3H3
• InChIKey: HOLATZHTQDNCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-methylquinolin-5-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(8-methylquinolin-5-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(8-methylquinolin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81437236
• LogD (pH = 7.4): 2.4608612
• Log P: 3.951428
• 摩尔折射率: 111.1221 cm^3
• 极化性: 44.635098 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5