8-(2-methyl-6-propylpyrimidin-4-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 517645
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(nc(c1)CCC)C)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H32N4O/c1-5-7-17-12-18(22-16(4)21-17)23-11-6-9-20(13-23)10-8-19(25)24(14-20)15(2)3/h12,15H,5-11,13-14H2,1-4H3
• InChIKey: MRSJMWMUSJETOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-6-propylpyrimidin-4-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-isopropyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-isopropyl-8-(2-methyl-6-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): 2.2255876
• LogD (pH = 7.4): 3.4290648
• Log P: 3.5276315
• 摩尔折射率: 102.0837 cm^3
• 极化性: 38.73364 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: 3.07
• LOG S: -4.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4