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

• ChemBase编号: 4501
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CNC2CCCC2)CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
• InChIKey: WXYKSWZWRHMJTE-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160967933; 99443316
• PubChem CID: 23629654

理论计算性质

JChem

• Acid pKa: 15.309191
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.9841933
• LogD (pH = 7.4): -3.4593728
• Log P: 0.43762833
• 摩尔折射率: 115.1817 cm^3
• 极化性: 40.446873 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: 0.57
• LOG S: -3.3
• 溶解度: 1.85e-01 g/l

详细说明

DrugBank - DB06845

Drug information: experimental