1-{5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 834668
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-5-7-15(8-6-13)16-11-22(12-17(16)21(3)4)20(24)19-10-9-18(25-19)14(2)23/h5-10,16-17H,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RJHWGKYSNGTBFE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686359
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65651715
• LogD (pH = 7.4): 2.394979
• Log P: 2.9676018
• 摩尔折射率: 102.1449 cm^3
• 极化性: 38.784718 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4