1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethylphenyl)propan-1-one

• ChemBase编号: 823143
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H30N2O2/c1-14-7-15(2)9-16(8-14)5-6-19(23)21-11-17(10-20(3)4)18(12-21)13-22/h7-9,17-18,22H,5-6,10-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: GHAWAJYXLUNYRY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethylphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(3,5-dimethylphenyl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5163852
• LogD (pH = 7.4): -0.03365072
• Log P: 1.777061
• 摩尔折射率: 95.5354 cm^3
• 极化性: 36.741734 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6