2-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 350171
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-21-9-4-7-19(18(21)25)8-10-22(12-19)16-14(17(23)24)11-13-5-3-6-15(13)20-16/h11H,2-10,12H2,1H3,(H,23,24)
• InChIKey: GJFVXWXMKUMUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-(7-ethyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6657352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17037717
• LogD (pH = 7.4): -0.17099315
• Log P: 0.17582689
• 摩尔折射率: 95.7183 cm^3
• 极化性: 35.73726 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3