3,5-dimethoxy-2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 823785
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C16H22N2O5/c1-17-15(19)10-4-5-18(8-10)9-13-12(16(20)21)6-11(22-2)7-14(13)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: DLFQKTGJEDREDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-({3-[(methylamino)carbonyl]pyrrolidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7858598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2725017
• LogD (pH = 7.4): -2.2944636
• Log P: -2.272673
• 摩尔折射率: 85.1291 cm^3
• 极化性: 32.64067 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.94
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6