2-cyclopentyl-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 403478
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(nc(c1)C)CCC)CC2)C1CCCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H34N4O/c1-3-6-19-23-17(2)15-20(24-19)25-13-11-22(12-14-25)10-9-21(27)26(16-22)18-7-4-5-8-18/h15,18H,3-14,16H2,1-2H3
• InChIKey: FSHHJYZNGWNUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-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): 2.6000085
• LogD (pH = 7.4): 3.7993546
• Log P: 3.8976755
• 摩尔折射率: 109.4835 cm^3
• 极化性: 41.688404 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4