2-(2-methoxyethyl)-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647822
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)CCC)C)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC2(C1)CCC(=O)N(C2)CCOC
• InChI: InChI=1S/C20H32N4O2/c1-4-6-17-13-18(22-16(2)21-17)23-10-5-8-20(14-23)9-7-19(25)24(15-20)11-12-26-3/h13H,4-12,14-15H2,1-3H3
• InChIKey: VTECRDVTFHPYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-(2-methyl-6-propyl-4-pyrimidinyl)-2,8-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): 1.3499925
• LogD (pH = 7.4): 2.5497706
• Log P: 2.648287
• 摩尔折射率: 103.9598 cm^3
• 极化性: 39.43319 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6