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

• ChemBase编号: 479591
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H26N2O2S/c1-13(21)17-6-14(12-22-17)7-19-9-15(16(10-19)11-20)8-18-4-2-3-5-18/h6,12,15-16,20H,2-5,7-11H2,1H3/t15-,16-/m1/s1
• InChIKey: HFKKDHZREBLIBR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2749043
• LogD (pH = 7.4): -1.1213214
• Log P: 0.84521484
• 摩尔折射率: 91.3052 cm^3
• 极化性: 35.201767 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: 0.44
• LOG S: -0.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6