5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 2310
• 分子式: C30H37Cl2N7O6
• 平均质量: 662.56408
• 单一同位素质量: 661.2182373
• SMILES: CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(OCc2ccc(o2)C(=O)O)c(Cl)c1Cl
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)NC(=N)N)C
• InChI: InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1
• InChIKey: VNZHOIDQBPFEJU-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methylpyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid
• 别名: 5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid

登记号

• PubChem SID: 46505835; 160965762
• PubChem CID: 5288251

理论计算性质

JChem

• Acid pKa: 3.127201
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.2171862
• LogD (pH = 7.4): 1.2186563
• Log P: 1.2186551
• 摩尔折射率: 189.9223 cm^3
• 极化性: 65.5592 Å^3
• 极化表面积: 188.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.38
• LOG S: -3.96
• 溶解度: 7.18e-02 g/l

详细说明

DrugBank - DB02581

Drug information: experimental