9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854479
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(nc(c1)CC)C)CC2)C1CN(CC1)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C21H33N5O/c1-4-17-13-19(23-16(2)22-17)25-11-8-21(9-12-25)7-5-20(27)26(15-21)18-6-10-24(3)14-18/h13,18H,4-12,14-15H2,1-3H3
• InChIKey: VKXXIKCVWVCLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8299515
• LogD (pH = 7.4): 1.1931391
• Log P: 2.1622818
• 摩尔折射率: 109.055 cm^3
• 极化性: 41.374615 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3