7-(cyclobutylmethyl)-2-(8-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 773297
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nc3c(c(c2)C)cccc3OC)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C24H31N3O2/c1-17-14-21(25-22-19(17)8-4-9-20(22)29-2)27-13-11-24(16-27)10-5-12-26(23(24)28)15-18-6-3-7-18/h4,8-9,14,18H,3,5-7,10-13,15-16H2,1-2H3
• InChIKey: HRNDRDDJEIDYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(8-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(8-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(8-methoxy-4-methyl-2-quinolinyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.286428
• LogD (pH = 7.4): 4.365103
• Log P: 4.366207
• 摩尔折射率: 115.3817 cm^3
• 极化性: 45.333523 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4