2-(cyclopropylmethyl)-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 432151
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H32N4O/c1-3-5-18-12-22-16(2)23-20(18)24-11-4-9-21(14-24)10-8-19(26)25(15-21)13-17-6-7-17/h12,17H,3-11,13-15H2,1-2H3
• InChIKey: WJCPJFGDCYDRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(2-methyl-5-propyl-4-pyrimidinyl)-2,8-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): 2.9378667
• LogD (pH = 7.4): 3.5717185
• Log P: 3.5911605
• 摩尔折射率: 105.2821 cm^3
• 极化性: 39.84831 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: 3.09
• LOG S: -4.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5