N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

• ChemBase编号: 261949
• 分子式: C18H33ClN2O5S
• 平均质量: 424.98302
• 单一同位素质量: 424.17987085
• SMILES: C1(OC(C(C(C1O)O)O)SC)C(NC(=O)C1N(CC(C1)CCC)C)C(Cl)C
• Canonical SMILES: CCCC1CN(C(C1)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)C
• InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)
• InChIKey: KDLRVYVGXIQJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide
• IUPAC传统名: clindamycin
• 别名: N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

登记号

• MDL号: MFCD03253991
• PubChem SID: 164317859
• PubChem CID: 2786

理论计算性质

• LogD (pH = 7.4): 0.65432453
• Log P: 1.0377376
• 摩尔折射率: 105.7173 cm^3
• 极化性: 42.705715 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.163722
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0028338

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 2.569

产品相关信息

• 纯度: 95%