4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 544244
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: C(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O3/c25-21(20-19-4-2-1-3-17(19)9-11-23-20)24-12-10-16(14-24)13-15-5-7-18(8-6-15)22(26)27/h1-9,11,16H,10,12-14H2,(H,26,27)
• InChIKey: QAUUKNRRTCQGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(isoquinolin-1-ylcarbonyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.069056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9912602
• LogD (pH = 7.4): 0.31683683
• Log P: 3.4356186
• 摩尔折射率: 102.8159 cm^3
• 极化性: 40.175358 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4