9-(2,4-dimethylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 502927
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(nc(nc1)C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C21H30N4O3/c1-15-18(12-22-16(2)23-15)20(27)24-9-7-21(8-10-24)6-5-19(26)25(14-21)13-17-4-3-11-28-17/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: QFLPOUOZAIDWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-dimethylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,4-dimethylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-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): 0.2887353
• LogD (pH = 7.4): 0.28898603
• Log P: 0.28898925
• 摩尔折射率: 106.2268 cm^3
• 极化性: 40.438698 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.79
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3