2-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 656493
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-26-11-10-22-8-3-6-20(13-22)7-9-23(14-20)18-16(19(24)25)12-15-4-2-5-17(15)21-18/h12H,2-11,13-14H2,1H3,(H,24,25)
• InChIKey: TZHJRVBULPSYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[7-(2-methoxyethyl)-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: 2.5733902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6135098
• LogD (pH = 7.4): -0.36216208
• Log P: -0.28595242
• 摩尔折射率: 102.1819 cm^3
• 极化性: 38.568684 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5