8-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 474320
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-20(2)15-5-4-13(11-19-15)12-22-8-6-18(7-9-22)14(17(24)25)10-16(23)21(18)3/h4-5,11,14H,6-10,12H2,1-3H3,(H,24,25)
• InChIKey: PTUUHQMYSGEAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[6-(dimethylamino)-3-pyridinyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.668511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5681195
• LogD (pH = 7.4): -2.590452
• Log P: -2.546219
• 摩尔折射率: 95.779 cm^3
• 极化性: 36.322643 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4