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

• ChemBase编号: 404680
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-13(23)18-9-10-19(26-18)20(24)22-11-16(17(12-22)21(2)3)14-5-7-15(25-4)8-6-14/h5-10,16-17H,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: NYQINIJCUMPBSD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.025765445
• LogD (pH = 7.4): 1.7550743
• Log P: 2.2965093
• 摩尔折射率: 103.5669 cm^3
• 极化性: 39.547756 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5