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

• ChemBase编号: 4744
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: O=C(COC1CCCCC1)N1[C@@H](CCC1)C(=O)NCc1ccc(C(=N)N)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)COC1CCCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
• InChIKey: IWPMQJKXKKKSEY-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443562; 160968176
• PubChem CID: 24963036

理论计算性质

JChem

• Acid pKa: 15.170701
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2157171
• LogD (pH = 7.4): -1.2066543
• Log P: 1.1996249
• 摩尔折射率: 118.1018 cm^3
• 极化性: 41.46284 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: 1.24
• LOG S: -3.53
• 溶解度: 1.14e-01 g/l

详细说明

DrugBank - DB07091

Drug information: experimental