2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585249
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CC(c2c(C)cccc2)N(C)C)C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: CN(C(c1ccccc1C)CN1CC2(CCNCC2)CCC1=O)C
• InChI: InChI=1S/C20H31N3O/c1-16-6-4-5-7-17(16)18(22(2)3)14-23-15-20(9-8-19(23)24)10-12-21-13-11-20/h4-7,18,21H,8-15H2,1-3H3
• InChIKey: PRIKAWFHTZYVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9692752
• LogD (pH = 7.4): -1.513175
• Log P: 2.007971
• 摩尔折射率: 99.1986 cm^3
• 极化性: 38.850792 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.74
• LOG S: -3.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4