2-(cyclopropylmethyl)-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 487211
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H32N4O/c1-4-18-15(2)22-16(3)23-20(18)24-11-9-21(10-12-24)8-7-19(26)25(14-21)13-17-5-6-17/h17H,4-14H2,1-3H3
• InChIKey: WBCUNGDCBUHQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(5-ethyl-2,6-dimethylpyrimidin-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): 1.9754174
• LogD (pH = 7.4): 3.1386063
• Log P: 3.2257097
• 摩尔折射率: 105.4266 cm^3
• 极化性: 39.770546 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: 2.94
• LOG S: -4.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4