1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 404410
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-17-9-11-18(12-10-17)20-15-25(16-21(20)24(2)3)23(27)14-13-22(26)19-7-5-4-6-8-19/h4-12,20-21H,13-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: WIQSDKQHBFKQBA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.9599285
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77799153
• LogD (pH = 7.4): 2.516557
• Log P: 3.089561
• 摩尔折射率: 109.108 cm^3
• 极化性: 42.17552 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.27
• LOG S: -4.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6