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

• ChemBase编号: 696784
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCCc1cccs1
• InChI: InChI=1S/C17H25NO2S/c1-13-11-18(12-17(13,20)14-5-2-6-14)16(19)9-3-7-15-8-4-10-21-15/h4,8,10,13-14,20H,2-3,5-7,9,11-12H2,1H3/t13-,17+/m1/s1
• InChIKey: XKSOAFWSWMNGQS-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(2-thienyl)butanoyl]-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): 2.9397602
• LogD (pH = 7.4): 2.9397602
• Log P: 2.9397604
• 摩尔折射率: 84.935 cm^3
• 极化性: 33.2936 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5