1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethan-1-one

• ChemBase编号: 741343
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)Cc2cc(c(cc2)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)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-13-5-6-15(7-14(13)2)8-18(22)20-10-16(9-19(3)4)17(11-20)12-21/h5-7,16-17,21H,8-12H2,1-4H3/t16-,17-/m1/s1
• InChIKey: POKGDKJHYAJGJP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(3,4-dimethylphenyl)acetyl]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): -1.9609537
• LogD (pH = 7.4): -0.47821933
• Log P: 1.3324922
• 摩尔折射率: 90.9344 cm^3
• 极化性: 34.897057 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5