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

• ChemBase编号: 514889
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H25NO2/c1-12-5-6-15(9-13(12)2)7-8-16(19)18-10-14(3)17(4,20)11-18/h5-6,9,14,20H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1
• InChIKey: GWCHZJSVCWYUDO-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.740815
• LogD (pH = 7.4): 2.7408152
• Log P: 2.7408152
• 摩尔折射率: 81.5781 cm^3
• 极化性: 31.529205 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3