1,9-dimethyl-4-[3-(2-methylphenyl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 454952
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2cc(c3c(C)cccc3)ccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-7-4-5-10-22(19)20-8-6-9-21(17-20)23(28)27-16-15-26(3)24(18-27)11-13-25(2)14-12-24/h4-10,17H,11-16,18H2,1-3H3
• InChIKey: XLSUWJAVJULRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(2-methylphenyl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-[3-(2-methylphenyl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(2'-methylbiphenyl-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5879105
• LogD (pH = 7.4): 1.63055
• Log P: 3.2295794
• 摩尔折射率: 116.498 cm^3
• 极化性: 45.957794 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.96
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2