2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 854186
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CN(c1nc(C)c(c(n1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C)C
• InChI: InChI=1S/C19H29N5O3/c1-12-13(2)20-18(22(4)5)21-16(12)23-8-6-19(7-9-23)10-15(17(26)27)24(11-19)14(3)25/h15H,6-11H2,1-5H3,(H,26,27)
• InChIKey: DBVVECZSEIEXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4453537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6712633
• LogD (pH = 7.4): -0.91901577
• Log P: -0.6629666
• 摩尔折射率: 104.5084 cm^3
• 极化性: 38.60358 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3