1-{5-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 611108
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O4S/c1-11(21)14-3-4-15(23-14)16(22)18-8-12(13(9-18)10-20)7-17(2)5-6-19/h3-4,12-13,19-20H,5-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: XPWWARUTTLKBAD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.569532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.483145
• LogD (pH = 7.4): -1.7116201
• Log P: -0.7616496
• 摩尔折射率: 90.1697 cm^3
• 极化性: 34.26743 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.1
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7