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

• ChemBase编号: 393192
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(c(nccn1)N(C)C)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)c1nccnc1N(C)C
• InChI: InChI=1S/C22H30N6O/c1-26(2)20-21(25-12-11-24-20)27-14-8-22(9-15-27)7-5-19(29)28(17-22)13-6-18-4-3-10-23-16-18/h3-4,10-12,16H,5-9,13-15,17H2,1-2H3
• InChIKey: QAYAQFIKGYTRAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5314327
• LogD (pH = 7.4): 1.6215961
• Log P: 1.622909
• 摩尔折射率: 115.6012 cm^3
• 极化性: 43.20232 Å^3
• 极化表面积: 65.46 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: 2.06
• LOG S: -2.54
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5