2-[2-(pyridin-2-yl)ethyl]-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 859435
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C23H31N5O/c1-17-18(2)25-19(3)26-22(17)27-14-10-23(11-15-27)9-7-21(29)28(16-23)13-8-20-6-4-5-12-24-20/h4-6,12H,7-11,13-16H2,1-3H3
• InChIKey: VSFJZSJYCQDUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)ethyl]-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-2-yl)ethyl]-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-2-ylethyl)-9-(2,5,6-trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.563983
• LogD (pH = 7.4): 2.799516
• Log P: 2.8939757
• 摩尔折射率: 115.5165 cm^3
• 极化性: 43.669773 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.66
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4