2-[benzyl(methyl)amino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 757373
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@](C1)(C)O)C)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-13-9-18(12-16(13,2)20)15(19)11-17(3)10-14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3/t13-,16+/m1/s1
• InChIKey: NWSPQJAYDDXUCL-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(N-benzyl-N-methylglycyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79982764
• LogD (pH = 7.4): 0.7722745
• Log P: 1.0510355
• 摩尔折射率: 80.2144 cm^3
• 极化性: 31.36628 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4