(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 4649
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)[C@H](N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)N)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
• InChIKey: XFNMDMGNNKIXBT-CVEARBPZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968081; 99443467
• PubChem CID: 25220914

理论计算性质

JChem

• Acid pKa: 15.357983
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.4245353
• LogD (pH = 7.4): -2.7304454
• Log P: 0.47322047
• 摩尔折射率: 112.1614 cm^3
• 极化性: 39.332672 Å^3
• 极化表面积: 125.3 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: 0.63
• LOG S: -3.45
• 溶解度: 1.28e-01 g/l

详细说明

DrugBank - DB06996

Drug information: experimental