methyl (2S,4R)-4-hydroxy-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 699719
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)OC)C[C@H](C1)O)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(nc2n1ccs2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C17H22N4O4S/c1-25-16(24)12-8-11(22)9-20(12)10-13-14(15(23)19-4-2-3-5-19)18-17-21(13)6-7-26-17/h6-7,11-12,22H,2-5,8-10H2,1H3/t11-,12+/m1/s1
• InChIKey: WXPFSKFBBQCJIT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-hydroxy-1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.8138685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24452673
• LogD (pH = 7.4): -0.16292383
• Log P: -0.16177765
• 摩尔折射率: 107.4313 cm^3
• 极化性: 36.658234 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.14
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5