8-(2,4-dimethylpyrimidine-5-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 859373
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2cnc(nc2C)C)CCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)7-11-24-13-21(9-6-19(24)26)8-5-10-25(14-21)20(27)18-12-22-17(4)23-16(18)3/h12,15H,5-11,13-14H2,1-4H3
• InChIKey: RMSXHXNXZPJFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6891197
• LogD (pH = 7.4): 1.6893708
• Log P: 1.6893739
• 摩尔折射率: 106.2403 cm^3
• 极化性: 40.446266 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4