9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 661545
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H30N4O/c1-4-5-16-14-20-15(2)21-18(16)23-12-9-19(10-13-23)7-6-17(24)22(3)11-8-19/h14H,4-13H2,1-3H3
• InChIKey: QVRNWEBINOJASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3081748
• LogD (pH = 7.4): 2.946388
• Log P: 2.966061
• 摩尔折射率: 98.2491 cm^3
• 极化性: 36.89386 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3