8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 550974
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-4-7-23-12-20(11-16(23)19(26)27)5-8-22(9-6-20)18(25)15-10-13(2)14(3)21-17(15)24/h10,16H,4-9,11-12H2,1-3H3,(H,21,24)(H,26,27)
• InChIKey: DEMSGVBJFXIOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6057786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0797145
• LogD (pH = 7.4): -2.0799928
• Log P: -2.079692
• 摩尔折射率: 103.8744 cm^3
• 极化性: 39.384007 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -4.54
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4