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

• ChemBase编号: 827799
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H21NO3/c1-11-8-16(10-15(11,2)19)14(18)7-12-3-5-13(9-17)6-4-12/h3-6,11,17,19H,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: UEZMQGJFUPLDPM-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50205386
• LogD (pH = 7.4): 0.50205386
• Log P: 0.5020539
• 摩尔折射率: 73.7106 cm^3
• 极化性: 28.614985 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 0.16
• LOG S: -1.26
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3