1-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 560879
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H30N2O2S/c1-15(23)19-8-16(14-24-19)9-21-11-17(18(12-21)13-22)10-20-6-4-2-3-5-7-20/h8,14,17-18,22H,2-7,9-13H2,1H3/t17-,18-/m1/s1
• InChIKey: ZOHHEDSLCCRXTK-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.476163
• LogD (pH = 7.4): -0.5533545
• Log P: 1.7343521
• 摩尔折射率: 100.5072 cm^3
• 极化性: 38.88203 Å^3
• 极化表面积: 43.78 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: 1.57
• LOG S: -2.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6