2-{1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 453601
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-22-17(12-15-6-2-5-9-20(15)22)14-23-11-10-16(13-23)18-7-3-4-8-19(18)21(24)25/h2-9,12,16H,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: BZXOHURTXMLMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(1-methylindol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[(1-methyl-1H-indol-2-yl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6395717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9843447
• LogD (pH = 7.4): 0.9858564
• Log P: 0.98780644
• 摩尔折射率: 99.8252 cm^3
• 极化性: 39.167004 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.67
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4