7-[(3-methylphenyl)methyl]-2-(4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 319134
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(c2nc3c(c(c2)C)cccc3)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C26H29N3O/c1-19-7-5-8-21(15-19)17-28-13-6-11-26(25(28)30)12-14-29(18-26)24-16-20(2)22-9-3-4-10-23(22)27-24/h3-5,7-10,15-16H,6,11-14,17-18H2,1-2H3
• InChIKey: ZMRXLSSYVANMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-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): 4.4729238
• LogD (pH = 7.4): 5.473355
• Log P: 5.536627
• 摩尔折射率: 122.0293 cm^3
• 极化性: 47.577793 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3