{3-[(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 690837
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-21(2)11-18-20-17(13-25-18)19(24)22-7-6-15(10-22)8-14-4-3-5-16(9-14)12-23/h3-5,9,13,15,23H,6-8,10-12H2,1-2H3
• InChIKey: BUDWBLCRVFOGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (3-{[1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1326404
• LogD (pH = 7.4): 1.885583
• Log P: 1.9122378
• 摩尔折射率: 101.1604 cm^3
• 极化性: 38.534508 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6