8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 741764
• 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)C2)CC=C(C)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CN(C(=O)C2)CC=C(C)C)C
• InChI: InChI=1S/C21H32N4O/c1-6-18-16(4)22-17(5)23-20(18)24-11-8-21(9-12-24)13-19(26)25(14-21)10-7-15(2)3/h7H,6,8-14H2,1-5H3
• InChIKey: HTRWUJNMYPZSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.145478
• LogD (pH = 7.4): 3.3103073
• Log P: 3.397432
• 摩尔折射率: 108.0018 cm^3
• 极化性: 40.2574 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: 3.59
• LOG S: -4.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4