2-(5-acetylthiophen-3-yl)-1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 579004
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@@H]([C@H](C1)O)N1CCSCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCSCC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H22N2O3S2/c1-11(19)15-6-12(10-23-15)7-16(21)18-8-13(14(20)9-18)17-2-4-22-5-3-17/h6,10,13-14,20H,2-5,7-9H2,1H3/t13-,14-/m0/s1
• InChIKey: ZHNOCJAQCUCONF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[(3S*,4S*)-3-hydroxy-4-(4-thiomorpholinyl)-1-pyrrolidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.095487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8043954
• LogD (pH = 7.4): 0.29078636
• Log P: 0.35964298
• 摩尔折射率: 93.3168 cm^3
• 极化性: 36.149876 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.88
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4