1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 777607
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O2S/c1-14-18(24-13-20-14)5-6-19(23)21-8-7-16(11-21)9-15-3-2-4-17(10-15)12-22/h2-4,10,13,16,22H,5-9,11-12H2,1H3
• InChIKey: DEJKPVXUBAOGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: [3-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2000344
• LogD (pH = 7.4): 2.2003636
• Log P: 2.200368
• 摩尔折射率: 96.8447 cm^3
• 极化性: 37.122692 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.35
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6