1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 360723
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1(C(=O)Cc2ncsc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1cscn1
• InChI: InChI=1S/C14H20N2O2S/c1-10-6-16(8-14(10,18)11-3-2-4-11)13(17)5-12-7-19-9-15-12/h7,9-11,18H,2-6,8H2,1H3/t10-,14+/m1/s1
• InChIKey: UKMKUSYVPPZXEZ-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1821854
• LogD (pH = 7.4): 1.1823821
• Log P: 1.1823848
• 摩尔折射率: 73.5255 cm^3
• 极化性: 28.766626 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: 0.49
• LOG S: -1.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3