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

• ChemBase编号: 629378
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(CC)cccc1)CC2)CCN(C)C
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C22H35N3O/c1-4-19-7-5-6-8-20(19)17-24-13-11-22(12-14-24)10-9-21(26)25(18-22)16-15-23(2)3/h5-8H,4,9-18H2,1-3H3
• InChIKey: JMDNYPFJYMQESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4379864
• LogD (pH = 7.4): -0.32668614
• Log P: 2.7758205
• 摩尔折射率: 109.4241 cm^3
• 极化性: 42.540936 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6