9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 733308
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-16-14-18(17-4-3-5-17)23-20(22-16)24-10-8-21(9-11-24)7-6-19(26)25(15-21)12-13-27-2/h14,17H,3-13,15H2,1-2H3
• InChIKey: JZOKZECPKSOSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-2,9-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): 2.102385
• LogD (pH = 7.4): 2.1604443
• Log P: 2.1612384
• 摩尔折射率: 106.4857 cm^3
• 极化性: 40.55006 Å^3
• 极化表面积: 58.56 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: 3.13
• LOG S: -4.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5