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

• ChemBase编号: 4590
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
• InChIKey: AEKJCSNKYXWOAQ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968022; 99443407
• PubChem CID: 25113617

理论计算性质

JChem

• Acid pKa: 15.358097
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.964175
• LogD (pH = 7.4): -0.9551114
• Log P: 1.4511682
• 摩尔折射率: 109.0117 cm^3
• 极化性: 37.804585 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: 1.42
• LOG S: -3.32
• 溶解度: 1.63e-01 g/l

详细说明

DrugBank - DB06936

Drug information: experimental