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

• ChemBase编号: 633936
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O3S/c1-4-17(3)7-12-8-18(9-13(12)10-19)16(21)15-6-5-14(22-15)11(2)20/h5-6,12-13,19H,4,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: DJNWYKMNKDPWAB-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7978828
• LogD (pH = 7.4): -1.1202608
• Log P: 0.28526038
• 摩尔折射率: 88.626 cm^3
• 极化性: 33.609535 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: -0.12
• LOG S: -2.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6