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

• ChemBase编号: 441080
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H30N6O/c1-2-24-19-6-12-25-21(26-19)27-14-9-22(10-15-27)8-5-20(29)28(17-22)13-7-18-4-3-11-23-16-18/h3-4,6,11-12,16H,2,5,7-10,13-15,17H2,1H3,(H,24,25,26)
• InChIKey: CSVUWCVDQVSNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(ethylamino)pyrimidin-2-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(ethylamino)pyrimidin-2-yl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(ethylamino)pyrimidin-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: 1
• LogD (pH = 5.5): 0.63101274
• LogD (pH = 7.4): 1.7869645
• Log P: 1.9406142
• 摩尔折射率: 116.7256 cm^3
• 极化性: 43.2006 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.66
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6