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

• ChemBase编号: 864921
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C19H26N4O/c1-4-7-14-12-23(13-17(14)22(2)3)19(24)16-9-6-5-8-15(16)18-20-10-11-21-18/h5-6,8-11,14,17H,4,7,12-13H2,1-3H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: QJUQYZDONZOJPC-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2791709
• LogD (pH = 7.4): 0.8356558
• Log P: 2.5128458
• 摩尔折射率: 107.1903 cm^3
• 极化性: 37.624523 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.75
• LOG S: -2.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5