2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 328724
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCCC)CC2)CCN(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H36N6O/c1-4-9-22-20-23-14-18(15-24-20)16-26-10-7-21(8-11-26)6-5-19(28)27(17-21)13-12-25(2)3/h14-15H,4-13,16-17H2,1-3H3,(H,22,23,24)
• InChIKey: CBKJVVODKSAKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4147673
• LogD (pH = 7.4): -0.8933039
• Log P: 0.9252146
• 摩尔折射率: 115.8586 cm^3
• 极化性: 43.785465 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.03
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8