3-[(dimethylamino)methyl]-1-(4-methyl-5-phenylthiophene-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 317955
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(c(s1)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-11-16(24-17(14)15-7-5-4-6-8-15)18(22)21-10-9-19(23,13-21)12-20(2)3/h4-8,11,23H,9-10,12-13H2,1-3H3
• InChIKey: KZYIIJJNLZZLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4-methyl-5-phenylthiophene-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(4-methyl-5-phenylthiophene-2-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(4-methyl-5-phenyl-2-thienyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6540304
• LogD (pH = 7.4): 0.94388163
• Log P: 2.5419855
• 摩尔折射率: 98.5488 cm^3
• 极化性: 38.846767 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4