8-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 564183
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc3n(c1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-20-16(23)10-14(17(24)25)18(20)5-8-21(9-6-18)11-13-12-22-7-3-2-4-15(22)19-13/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,24,25)
• InChIKey: ZWDDQCIDGHWKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.552966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.062685
• LogD (pH = 7.4): -3.2419562
• Log P: -3.0596507
• 摩尔折射率: 92.55 cm^3
• 极化性: 35.36174 Å^3
• 极化表面积: 78.15 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: 0.45
• LOG S: -2.08
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3