(1R,2R,3R,4R)-4-carbamimidamido-3-[(1R)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid

• ChemBase编号: 3312
• 分子式: C15H28N4O4
• 平均质量: 328.40722
• 单一同位素质量: 328.2110554
• SMILES: CCC(CC)[C@@H](NC(=O)C)[C@@H]1[C@@H](O)[C@@H](C[C@H]1NC(=N)N)C(=O)O
• Canonical SMILES: CCC([C@H]([C@H]1[C@H](NC(=N)N)C[C@H]([C@@H]1O)C(=O)O)NC(=O)C)CC
• InChI: InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10-,11-,12-,13+/m1/s1
• InChIKey: XRQDFNLINLXZLB-VEGXAWMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3R,4R)-4-carbamimidamido-3-[(1R)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,2R,3R,4R)-4-carbamimidamido-3-[(1R)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid
• 别名: Bcx-1812

登记号

• CAS号: 330600-85-6
• PubChem SID: 160966753; 46508072
• PubChem CID: 46936744

理论计算性质

JChem

• Acid pKa: 4.183867
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.1383579
• LogD (pH = 7.4): -2.121641
• Log P: -2.1214879
• 摩尔折射率: 94.4604 cm^3
• 极化性: 33.063732 Å^3
• 极化表面积: 148.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.27
• LOG S: -2.94
• 溶解度: 3.80e-01 g/l

详细说明

DrugBank - DB03655

Drug information: experimental