[(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid

• ChemBase编号: 6366
• 分子式: C16H18N3O5P
• 平均质量: 363.304981
• 单一同位素质量: 363.09840732
• SMILES: C(=N)(c1ccc(cc1)[C@H](NC(=O)OCc1ccccc1)P(=O)(O)O)N
• Canonical SMILES: O=C(N[C@H](P(=O)(O)O)c1ccc(cc1)C(=N)N)OCc1ccccc1
• InChI: InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1
• InChIKey: FSNDLCSOLUMYRH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: [(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid
• IUPAC传统名: (R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methylphosphonic acid
• 别名: [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE

登记号

• PubChem SID: 162103446
• PubChem CID: 447110

理论计算性质

JChem

• Acid pKa: 1.4082917
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.896505
• LogD (pH = 7.4): 0.79202366
• Log P: 0.8974623
• 摩尔折射率: 102.2953 cm^3
• 极化性: 35.286568 Å^3
• 极化表面积: 145.73 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: 0.02
• LOG S: -4.14
• 溶解度: 2.62e-02 g/l

详细说明

DrugBank - DB08763

Drug information: experimental