2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 750472
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(23)18-6-14(12-26-18)7-19(25)21-9-15(16(10-21)11-22)8-20-4-2-17(24)3-5-20/h6,12,15-17,22,24H,2-5,7-11H2,1H3/t15-,16-/m1/s1
• InChIKey: LLMWCZFPMGVASN-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0101557
• LogD (pH = 7.4): -2.3446188
• Log P: -0.905762
• 摩尔折射率: 101.869 cm^3
• 极化性: 39.235916 Å^3
• 极化表面积: 81.08 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: 2
• Log P: -1.15
• LOG S: -2.3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6