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

• ChemBase编号: 373407
• 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)(C1CC1)O)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCCc1cccs1
• InChI: InChI=1S/C16H23NO2S/c1-12-10-17(11-16(12,19)13-7-8-13)15(18)6-2-4-14-5-3-9-20-14/h3,5,9,12-13,19H,2,4,6-8,10-11H2,1H3/t12-,16+/m1/s1
• InChIKey: JHRVALPWKUJCAS-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(2-thienyl)butanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• 极化性: 31.45552 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
• Acid pKa: 13.934442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4951916
• LogD (pH = 7.4): 2.4951916
• Log P: 2.4951918
• 摩尔折射率: 80.334 cm^3

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.3