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

• ChemBase编号: 4583
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
• InChIKey: RYAZZWWVNUWKNB-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968015; 99443400
• PubChem CID: 25113616

理论计算性质

JChem

• Acid pKa: 15.27138
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6957619
• LogD (pH = 7.4): -1.686699
• Log P: 0.7195804
• 摩尔折射率: 99.8621 cm^3
• 极化性: 34.125908 Å^3
• 极化表面积: 99.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.65
• LOG S: -3.22
• 溶解度: 1.91e-01 g/l

详细说明

DrugBank - DB06929

Drug information: experimental