(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 4596
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCc1ccccc1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
• InChIKey: RNZKCCPFUWHBFY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
• 别名: N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

登记号

• PubChem SID: 99443413; 160968028
• PubChem CID: 25113615

理论计算性质

JChem

• Acid pKa: 15.239462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5619578
• LogD (pH = 7.4): -0.55289495
• Log P: 1.8533844
• 摩尔折射率: 119.9571 cm^3
• 极化性: 41.87171 Å^3
• 极化表面积: 99.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -3.91
• 溶解度: 4.62e-02 g/l

详细说明

DrugBank - DB06942

Drug information: experimental