2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 447083
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)Cc2cc(sc2)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)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O2S/c1-14-5-7-17(8-6-14)18-11-23(12-19(18)22(3)4)21(25)10-16-9-20(15(2)24)26-13-16/h5-9,13,18-19H,10-12H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZLYGUPISBPMADI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5037657
• LogD (pH = 7.4): 2.2423296
• Log P: 2.815328
• 摩尔折射率: 106.4122 cm^3
• 极化性: 40.82243 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5