(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 862070
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C23H26N4O/c1-16-7-9-17(10-8-16)20-14-27(15-21(20)26(2)3)23(28)19-6-4-5-18(13-19)22-24-11-12-25-22/h4-13,20-21H,14-15H2,1-3H3,(H,24,25)/t20-,21+/m0/s1
• InChIKey: SCJBRNGEUQJVSF-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.62415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30332068
• LogD (pH = 7.4): 2.0758507
• Log P: 3.2709339
• 摩尔折射率: 123.1245 cm^3
• 极化性: 43.46892 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4