[(3S,4S)-4-(hydroxymethyl)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 344813
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: n12c(C(=O)N3C[C@H]([C@@H](C3)CO)CO)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)c1csc2n1cc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C19H21N3O4S/c1-26-15-4-2-3-12(5-15)16-8-22-17(11-27-19(22)20-16)18(25)21-6-13(9-23)14(7-21)10-24/h2-5,8,11,13-14,23-24H,6-7,9-10H2,1H3/t13-,14-/m0/s1
• InChIKey: HVQHOEJGUKQCDM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3S*,4S*)-1-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}pyrrolidine-3,4-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 15.114501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23057662
• LogD (pH = 7.4): 0.23212823
• Log P: 0.23214805
• 摩尔折射率: 113.6331 cm^3
• 极化性: 39.871056 Å^3
• 极化表面积: 87.3 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.56
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5