9-ethyl-1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 372382
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H33N5O/c1-5-7-17-14-18(22-16(3)21-17)25-13-12-23(4)20(15-25)9-8-19(26)24(6-2)11-10-20/h14H,5-13,15H2,1-4H3
• InChIKey: PXXQBGDZTDSSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3007251
• LogD (pH = 7.4): 1.3767302
• Log P: 2.264482
• 摩尔折射率: 106.3177 cm^3
• 极化性: 40.260952 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4