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

• ChemBase编号: 4506
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CNC2CCCCC2)CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CNC1CCCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1
• InChIKey: RYKFVFFOIYLADT-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
• 别名: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 160967938; 99443321
• PubChem CID: 44141860

理论计算性质

JChem

• Acid pKa: 15.264029
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.5722666
• LogD (pH = 7.4): -3.0933604
• Log P: 0.88219696
• 摩尔折射率: 119.7827 cm^3
• 极化性: 42.28662 Å^3
• 极化表面积: 111.31 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: 0.85
• LOG S: -3.45
• 溶解度: 1.37e-01 g/l

详细说明

DrugBank - DB06850

Drug information: experimental