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

• ChemBase编号: 570072
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1cscc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1cscc1
• InChI: InChI=1S/C15H23NO2S/c1-11(2)15(18)10-16(8-12(15)3)14(17)5-4-13-6-7-19-9-13/h6-7,9,11-12,18H,4-5,8,10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: HNDDDNQTCXQTSH-IUODEOHRSA-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]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[3-(3-thienyl)propanoyl]-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): 2.3819094
• LogD (pH = 7.4): 2.3819094
• Log P: 2.3819096
• 摩尔折射率: 77.5971 cm^3
• 极化性: 30.339182 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: 2.41
• LOG S: -3.31
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4