9-[(2-ethylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 741493
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(CC)cccc1)CC2)Cc1ccncc1
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O/c1-2-21-5-3-4-6-22(21)18-26-15-11-24(12-16-26)10-7-23(28)27(19-24)17-20-8-13-25-14-9-20/h3-6,8-9,13-14H,2,7,10-12,15-19H2,1H3
• InChIKey: YSQIOZNHMQQSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-ethylbenzyl)-2-(pyridin-4-ylmethyl)-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): -0.20475718
• LogD (pH = 7.4): 1.2592138
• Log P: 3.2639766
• 摩尔折射率: 113.8607 cm^3
• 极化性: 44.180336 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 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: -3.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5