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

• ChemBase编号: 503885
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nc3c(c(c2)C)cccc3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1cc(C)c2c(n1)cccc2)CC1CCC1
• InChI: InChI=1S/C23H29N3O/c1-17-14-21(24-20-9-3-2-8-19(17)20)26-13-11-23(16-26)10-5-12-25(22(23)27)15-18-6-4-7-18/h2-3,8-9,14,18H,4-7,10-13,15-16H2,1H3
• InChIKey: LXPWSHMIKMUAJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4601743
• LogD (pH = 7.4): 4.460606
• Log P: 4.523878
• 摩尔折射率: 108.9185 cm^3
• 极化性: 42.830265 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3