1-({5-carboxy-1-ethyl-1H-pyrrolo[2,3-c]pyridin-3-yl}methyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 448332
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1cn(c2c1cc(nc2)C(=O)O)CC)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-3-6-20(19(26)27)7-5-8-22(13-20)11-14-12-23(4-2)17-10-21-16(18(24)25)9-15(14)17/h9-10,12H,3-8,11,13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: VZIHZMRDMVNICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-carboxy-1-ethyl-1H-pyrrolo[2,3-c]pyridin-3-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-({5-carboxy-1-ethylpyrrolo[2,3-c]pyridin-3-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 3-[(3-carboxy-3-propylpiperidin-1-yl)methyl]-1-ethyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2000735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3158162
• LogD (pH = 7.4): -2.7865262
• Log P: -0.9300289
• 摩尔折射率: 101.9907 cm^3
• 极化性: 40.30972 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -5.68
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7