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

• ChemBase编号: 4741
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: O=C(COC1CCCC1)N1[C@@H](CCC1)C(=O)NCc1ccc(C(=N)N)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)COC1CCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
• InChIKey: ZWXWAYUCJVQHOR-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443559; 160968173
• PubChem CID: 24963035

理论计算性质

JChem

• Acid pKa: 15.212157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6602858
• LogD (pH = 7.4): -1.6512231
• Log P: 0.75505626
• 摩尔折射率: 113.5008 cm^3
• 极化性: 39.62543 Å^3
• 极化表面积: 108.51 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: 1.02
• LOG S: -3.32
• 溶解度: 1.80e-01 g/l

详细说明

DrugBank - DB07088

Drug information: experimental