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

• ChemBase编号: 4784
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)CCC1CCCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCC1CCCCC1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
• InChIKey: DOTBZTLJSXFKCP-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968216; 99443602
• PubChem CID: 25134248

理论计算性质

JChem

• Acid pKa: 15.299458
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09419486
• LogD (pH = 7.4): -0.085131206
• Log P: 2.3211482
• 摩尔折射率: 121.0125 cm^3
• 极化性: 42.599213 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: 2.87
• LOG S: -4.09
• 溶解度: 3.10e-02 g/l

详细说明

DrugBank - DB07131

Drug information: experimental