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

• ChemBase编号: 644056
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11-8-12(2)20(3)15(22)14(11)16(23)21-6-4-18(5-7-21)9-13(17(24)25)19-10-18/h8,13,19H,4-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: OKACZWQRJRAPTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.677432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8591406
• LogD (pH = 7.4): -2.8591716
• Log P: -2.8591058
• 摩尔折射率: 94.2038 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: -0.48
• LOG S: -4.7
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2