2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 542838
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@]1([C@@H](CN(C1)CC(=O)NCc1c(OC)cccc1)C)(C1CCC1)O
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-11-21(13-19(14,23)16-7-5-8-16)12-18(22)20-10-15-6-3-4-9-17(15)24-2/h3-4,6,9,14,16,23H,5,7-8,10-13H2,1-2H3,(H,20,22)/t14-,19+/m1/s1
• InChIKey: IEKQIDZXQPYBJE-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.937269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0575051
• LogD (pH = 7.4): 0.7159939
• Log P: 1.5380261
• 摩尔折射率: 93.5753 cm^3
• 极化性: 36.838093 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6