2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 850540
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H23N3O3S/c1-10-14(22-11(2)16-10)7-15(20)18-8-12(13(19)9-18)17-3-5-21-6-4-17/h12-13,19H,3-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: JMURIHZLFVURMY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3477284
• LogD (pH = 7.4): -0.66639566
• Log P: -0.64487803
• 摩尔折射率: 83.7632 cm^3
• 极化性: 32.69895 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.08
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3