4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 628796
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(nc(cc1N1CC2(N(CC1)C)CCC(=O)NCC2)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C20H32N6O/c1-3-16-14-17(23-19(22-16)25-10-4-5-11-25)26-13-12-24(2)20(15-26)7-6-18(27)21-9-8-20/h14H,3-13,15H2,1-2H3,(H,21,27)
• InChIKey: DHJPPHXGFSVICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.072696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1949196
• LogD (pH = 7.4): 0.69173944
• Log P: 1.9162511
• 摩尔折射率: 109.3626 cm^3
• 极化性: 40.753757 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3