9-[(2,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394335
• 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(ccc(c1)C)C)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C24H31N3O/c1-19-6-7-20(2)21(15-19)16-26-13-10-24(11-14-26)9-8-23(28)27(18-24)17-22-5-3-4-12-25-22/h3-7,12,15H,8-11,13-14,16-18H2,1-2H3
• InChIKey: NEWUAYMHKJICTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethylbenzyl)-2-(pyridin-2-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): 0.023775065
• LogD (pH = 7.4): 1.361876
• Log P: 3.4143014
• 摩尔折射率: 113.7787 cm^3
• 极化性: 44.102787 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.03
• LOG S: -3.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4