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

• ChemBase编号: 525561
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2cc(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)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-5-7-15(8-6-13)17-10-22(11-18(17)21(3)4)20(24)16-9-19(14(2)23)25-12-16/h5-9,12,17-18H,10-11H2,1-4H3/t17-,18+/m0/s1
• InChIKey: DSNNHDXTRXDETD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76349
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52405953
• LogD (pH = 7.4): 2.2625253
• Log P: 2.8351624
• 摩尔折射率: 102.3608 cm^3
• 极化性: 38.77907 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: 2.04
• LOG S: -3.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4