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

• ChemBase编号: 317744
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C15H24N2O3S/c1-16(3-4-18)7-13-8-17(9-14(13)10-19)15(20)6-12-2-5-21-11-12/h2,5,11,13-14,18-19H,3-4,6-10H2,1H3/t13-,14-/m1/s1
• InChIKey: KJHCSEGHONXAIG-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.803569
• LogD (pH = 7.4): -2.2088976
• Log P: -0.6040106
• 摩尔折射率: 84.2501 cm^3
• 极化性: 32.51196 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.52
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7