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

• ChemBase编号: 716811
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H32N4O/c1-3-4-18-22-16(2)13-19(23-18)24-11-9-21(10-12-24)8-7-20(26)25(15-21)14-17-5-6-17/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: DYRXRPZRGDPHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 2.0739493
• LogD (pH = 7.4): 3.276508
• Log P: 3.3748727
• 摩尔折射率: 105.0123 cm^3
• 极化性: 39.847084 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5