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

• ChemBase编号: 694227
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(nc(c1)C)CCC)CC2)C1CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H30N4O/c1-3-4-17-21-15(2)13-18(22-17)23-11-9-20(10-12-23)8-7-19(25)24(14-20)16-5-6-16/h13,16H,3-12,14H2,1-2H3
• InChIKey: RETFLVZWFLYWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): 1.7564342
• LogD (pH = 7.4): 2.9588346
• Log P: 3.057197
• 摩尔折射率: 100.2815 cm^3
• 极化性: 38.00626 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: 2.48
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4