1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 523548
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H28N2O2/c1-4-5-16-11-20(12-17(16)19(2)3)18(22)10-14-6-8-15(13-21)9-7-14/h6-9,16-17,21H,4-5,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: CXOINKWHTVFOQU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4072758
• LogD (pH = 7.4): 0.16063501
• Log P: 1.8193611
• 摩尔折射率: 90.0012 cm^3
• 极化性: 35.04674 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: 1.46
• LOG S: -2.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6