1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 617778
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)c1ccccc1)C(=O)CCS(=O)(=O)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1ccccc1)C(=O)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H24N2O3S/c1-17(2)15-12-18(16(19)9-10-22(3,20)21)11-14(15)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: JQOAYQUFXKFWAD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: (3R*,4S*)-N,N-dimethyl-1-[3-(methylsulfonyl)propanoyl]-4-phenyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8233887
• LogD (pH = 7.4): -0.39137846
• Log P: -0.21340305
• 摩尔折射率: 87.9467 cm^3
• 极化性: 34.927876 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5