1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 825137
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1cscc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1cscc1
• InChI: InChI=1S/C16H23NO2S/c1-12-9-17(11-16(12,19)14-3-2-4-14)15(18)6-5-13-7-8-20-10-13/h7-8,10,12,14,19H,2-6,9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: XVUHKQZIARQOEW-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3627522
• LogD (pH = 7.4): 2.3627522
• Log P: 2.3627522
• 摩尔折射率: 80.3959 cm^3
• 极化性: 31.454098 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4