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

• ChemBase编号: 4748
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: O=C(NCc1ccc(C(=N)N)cc1)[C@@H]1CCCN1C(=O)CCC1CCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCC1CCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
• InChIKey: BNCHHUFGEOJCNH-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443566; 160968180
• PubChem CID: 24963037

理论计算性质

JChem

• Acid pKa: 15.346034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5387635
• LogD (pH = 7.4): -0.5296999
• Log P: 1.8765796
• 摩尔折射率: 116.4115 cm^3
• 极化性: 40.758667 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: 2.28
• LOG S: -3.75
• 溶解度: 6.65e-02 g/l

详细说明

DrugBank - DB07095

Drug information: experimental