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

• ChemBase编号: 635859
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-14(23)18-7-15(13-25-18)8-19(24)21-10-16(17(11-21)12-22)9-20-5-3-2-4-6-20/h7,13,16-17,22H,2-6,8-12H2,1H3/t16-,17-/m1/s1
• InChIKey: DVVOVLPMNWJKOY-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.80126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7062685
• LogD (pH = 7.4): -1.2923679
• Log P: 0.62654454
• 摩尔折射率: 100.2867 cm^3
• 极化性: 38.58698 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6