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

• ChemBase编号: 567990
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)COc2cc(ccc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H21NO3/c1-11-5-4-6-13(7-11)19-9-14(17)16-8-12(2)15(3,18)10-16/h4-7,12,18H,8-10H2,1-3H3/t12-,15+/m1/s1
• InChIKey: KJGICSIPSMZLHB-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.366508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4653889
• LogD (pH = 7.4): 1.4653888
• Log P: 1.4653889
• 摩尔折射率: 73.1761 cm^3
• 极化性: 28.603704 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3