7-cyclohexyl-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 687626
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2nc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-15-13-18(23-16(2)22-15)19(26)24-12-10-21(14-24)9-6-11-25(20(21)27)17-7-4-3-5-8-17/h13,17H,3-12,14H2,1-2H3
• InChIKey: FCHKTJMPWTVUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0930016
• LogD (pH = 7.4): 2.0931067
• Log P: 2.093108
• 摩尔折射率: 104.0651 cm^3
• 极化性: 39.72688 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2