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

• ChemBase编号: 4509
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: O=C(NCc1ccc(C(=N)N)cc1)[C@@H]1CCCN1C(=O)CNC1CCCCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CNC1CCCCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
• InChIKey: BYTJPDBCLWUEBU-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443324; 160967941
• PubChem CID: 25113614

理论计算性质

JChem

• Acid pKa: 15.222108
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.158574
• LogD (pH = 7.4): -2.732924
• Log P: 1.3267657
• 摩尔折射率: 124.3837 cm^3
• 极化性: 44.126907 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: 1.26
• LOG S: -3.7
• 溶解度: 7.93e-02 g/l

详细说明

DrugBank - DB06853

Drug information: experimental