3-(2-methyl-6-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 373217
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C18H28N4O/c1-3-4-15-13-16(21-14(2)20-15)22-11-8-18(9-12-22)6-5-17(23)19-10-7-18/h13H,3-12H2,1-2H3,(H,19,23)
• InChIKey: VHXWGFLPFIUZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-6-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2-methyl-6-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(2-methyl-6-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.035891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.353782
• LogD (pH = 7.4): 2.5605366
• Log P: 2.660126
• 摩尔折射率: 92.9286 cm^3
• 极化性: 35.051937 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3