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

• ChemBase编号: 820060
• 分子式: C14H21N3O2S2
• 平均质量: 327.46544
• 单一同位素质量: 327.10751893
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@H]([C@H](C1)O)N1CCSCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]([C@H](C1)O)N1CCSCC1
• InChI: InChI=1S/C14H21N3O2S2/c1-10-15-11(9-21-10)6-14(19)17-7-12(13(18)8-17)16-2-4-20-5-3-16/h9,12-13,18H,2-8H2,1H3/t12-,13-/m0/s1
• InChIKey: WSVDAJWRNDVNOW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3S*,4S*)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(4-thiomorpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7349765
• LogD (pH = 7.4): -0.19358873
• Log P: 0.05682193
• 摩尔折射率: 85.3012 cm^3
• 极化性: 33.28433 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.55
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3