[(2S,4R)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 461258
• 分子式: C19H21ClN4O2S
• 平均质量: 404.91364
• 单一同位素质量: 404.10737461
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)N(C)C
• InChI: InChI=1S/C19H21ClN4O2S/c1-22(2)14-7-15(10-25)23(8-14)18(26)17-11-27-19-21-16(9-24(17)19)12-4-3-5-13(20)6-12/h3-6,9,11,14-15,25H,7-8,10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SKNPXCUYEAFMEU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89141864
• LogD (pH = 7.4): 0.86151546
• Log P: 1.9848762
• 摩尔折射率: 118.3789 cm^3
• 极化性: 41.95365 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.57
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4