2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 619124
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H30N2O4S/c1-13-6-21(7-14(2)26-13)8-17-9-22(10-18(17)11-23)20(25)5-16-4-19(15(3)24)27-12-16/h4,12-14,17-18,23H,5-11H2,1-3H3/t13-,14+,17-,18-/m1/s1
• InChIKey: PCHDVTVKNLSJET-LTCOOKNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.801259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.862311
• LogD (pH = 7.4): -0.1373204
• Log P: 0.39082798
• 摩尔折射率: 106.0568 cm^3
• 极化性: 41.139866 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6