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

• ChemBase编号: 704679
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: N1(C(=O)Cc2ncsc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cc1cscn1
• InChI: InChI=1S/C13H20N2O2S/c1-9(2)13(17)7-15(5-10(13)3)12(16)4-11-6-18-8-14-11/h6,8-10,17H,4-5,7H2,1-3H3/t10-,13-/m1/s1
• InChIKey: SWQLQAPXUBGRTQ-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(1,3-thiazol-4-ylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2013427
• LogD (pH = 7.4): 1.2015394
• Log P: 1.201542
• 摩尔折射率: 70.7267 cm^3
• 极化性: 27.650608 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3