9-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 516968
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(nc(c1)CC)C)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H31N5O/c1-3-19-16-21(26-18(2)25-19)27-14-10-23(11-15-27)9-7-22(29)28(17-23)13-8-20-6-4-5-12-24-20/h4-6,12,16H,3,7-11,13-15,17H2,1-2H3
• InChIKey: MANIGFOUJIEADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(2-pyridin-2-ylethyl)-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): 1.6569129
• LogD (pH = 7.4): 2.9354274
• Log P: 3.0431387
• 摩尔折射率: 115.1022 cm^3
• 极化性: 43.74581 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5