1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 419340
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H23NO3/c1-12-10-17(11-16(12,2)19)15(18)8-7-13-5-4-6-14(9-13)20-3/h4-6,9,12,19H,7-8,10-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: UAHOMGAGQNVOIW-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-methoxyphenyl)propanoyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5563009
• LogD (pH = 7.4): 1.556301
• Log P: 1.5563011
• 摩尔折射率: 77.9589 cm^3
• 极化性: 30.51753 Å^3
• 极化表面积: 49.77 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: 1.77
• LOG S: -2.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4