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

• ChemBase编号: 590775
• 分子式: C13H23NO4S
• 平均质量: 289.39102
• 单一同位素质量: 289.13477922
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H23NO4S/c1-10-8-14(12(15)6-7-19(2,17)18)9-13(10,16)11-4-3-5-11/h10-11,16H,3-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: LHNBVMGMKPOMJF-MFKMUULPSA-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-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90703905
• LogD (pH = 7.4): -0.90703905
• Log P: -0.9070389
• 摩尔折射率: 72.5575 cm^3
• 极化性: 29.2864 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.05
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4