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

• ChemBase编号: 467832
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCCc1cccs1
• InChI: InChI=1S/C16H25NO2S/c1-12(2)16(19)11-17(10-13(16)3)15(18)8-4-6-14-7-5-9-20-14/h5,7,9,12-13,19H,4,6,8,10-11H2,1-3H3/t13-,16-/m1/s1
• InChIKey: IAMFHSDPBUYWQM-CZUORRHYSA-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]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[4-(2-thienyl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9589174
• LogD (pH = 7.4): 2.9589176
• Log P: 2.9589176
• 摩尔折射率: 82.1362 cm^3
• 极化性: 32.179005 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: 2.81
• LOG S: -3.75
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5