4-(3-{[(benzyloxy)carbonyl]amino}pyrrolidine-1-carbonyl)benzoic acid

• ChemBase编号: 335705
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1ccc(cc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C20H20N2O5/c23-18(15-6-8-16(9-7-15)19(24)25)22-11-10-17(12-22)21-20(26)27-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,21,26)(H,24,25)
• InChIKey: OLGSISOWPKLMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(benzyloxy)carbonyl]amino}pyrrolidine-1-carbonyl)benzoic acid
• IUPAC传统名: 4-(3-{[(benzyloxy)carbonyl]amino}pyrrolidine-1-carbonyl)benzoic acid
• 别名: 4-[(3-{[(benzyloxy)carbonyl]amino}pyrrolidin-1-yl)carbonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7401416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48261875
• LogD (pH = 7.4): -1.0462064
• Log P: 2.24265
• 摩尔折射率: 98.3824 cm^3
• 极化性: 37.341736 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6