N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-[(1,1-2H2)ethyl](2H3)pyridine-2-carboxamide

• ChemBase编号: 178984
• 分子式: C17H25ClN2O5S
• 平均质量: 404.9088
• 单一同位素质量: 404.11727059
• SMILES: [C@@H]([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)SC)O)O)O)([C@@H](C)Cl)NC(=O)c1nccc(c1)CC
• Canonical SMILES: CS[C@H]1O[C@H]([C@H]([C@H](Cl)C)NC(=O)c2nccc(c2)CC)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C17H25ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h5-8,11-15,17,21-23H,4H2,1-3H3,(H,20,24)/t8?,11?,12-,13+,14+,15+,17+/m0/s1
• InChIKey: JWSWLDIIEXOQIH-LENOOIJTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-[(1,1-^2H₂)ethyl](^2H₃)pyridine-2-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-[(1,1-^2H₂)ethyl](^2H₃)pyridine-2-carboxamide
• 别名: (2S-cis)-Methyl 7-Chloro-6,7,8-trideoxy-6-[[(4-ethyl-2-pyridinyl)carbonyl]amino]-1-thio-L-threo-α-D-galactoοctopyranoside-d5; Tridehydro Pirlimycin-d5

登记号

• PubChem SID: 164234894
• PubChem CID: 71752719

理论计算性质

• Acid pKa: 12.489586
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2546328
• LogD (pH = 7.4): 1.254713
• Log P: 1.2547176
• 摩尔折射率: 99.1122 cm^3
• 极化性: 39.393406 Å^3
• 极化表面积: 111.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - T775302

Labelled Pirlimycin precursor.