8-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 847406
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C18H25N3O4/c1-11-8-14(22)15(12(2)19-11)16(23)21-6-4-18(5-7-21)9-13(17(24)25)20(3)10-18/h8,13H,4-7,9-10H2,1-3H3,(H,19,22)(H,24,25)
• InChIKey: WTFILSWVMSSYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4935833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7421057
• LogD (pH = 7.4): -2.746325
• Log P: -2.7421453
• 摩尔折射率: 95.71 cm^3
• 极化性: 35.716278 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -4.39
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2