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

• ChemBase编号: 755272
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C16H24N2O2/c1-2-3-14-9-18(10-15(14)17)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11,17H2,1H3/t14-,15-/m0/s1
• InChIKey: UQFPGYGURMSSRD-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9762405
• LogD (pH = 7.4): -0.97850955
• Log P: 1.0037328
• 摩尔折射率: 79.9319 cm^3
• 极化性: 31.36048 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 1.03
• LOG S: -2.1
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5