4-({1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 358781
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H23N3O2/c1-2-23-14-17(10-19(23)11-21)13-22-8-7-16(12-22)9-15-3-5-18(6-4-15)20(24)25/h3-6,10,14,16H,2,7-9,12-13H2,1H3,(H,24,25)
• InChIKey: AZTWAZBNLAJDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0559845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61756945
• LogD (pH = 7.4): 0.62247837
• Log P: 0.62687546
• 摩尔折射率: 98.5687 cm^3
• 极化性: 37.15464 Å^3
• 极化表面积: 69.26 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.47
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6