8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 471408
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)4-7-23-12-19(10-16(23)24)5-8-22(9-6-19)18(26)15-11-20-14(3)21-17(15)25/h4,11H,5-10,12H2,1-3H3,(H,20,21,25)
• InChIKey: SWSGPRLIJAXQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.010827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4803317
• LogD (pH = 7.4): -0.489511
• Log P: -0.48021057
• 摩尔折射率: 98.7189 cm^3
• 极化性: 37.4392 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3