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

• ChemBase编号: 747722
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)cc(sc1)C(=O)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O3S/c1-4-17(3)6-13-7-18(8-14(13)9-19)16(21)12-5-15(11(2)20)22-10-12/h5,10,13-14,19H,4,6-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: ZOGNOKXFSREQQV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[(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: 14.676493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9303224
• LogD (pH = 7.4): -1.2527003
• Log P: 0.15282096
• 摩尔折射率: 88.8419 cm^3
• 极化性: 33.60404 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: -0.32
• LOG S: -2.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6