N,N-dimethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 517664
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(CC1)N(C)C)CCc1ccccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)28(26,27)21-22-14-20(16-24-12-11-19(15-24)23(3)4)25(21)13-10-18-8-6-5-7-9-18/h5-9,14,17,19H,10-13,15-16H2,1-4H3
• InChIKey: VFKAGZOYKYQYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0054584118
• LogD (pH = 7.4): 1.7746865
• Log P: 2.5221505
• 摩尔折射率: 114.7613 cm^3
• 极化性: 45.15367 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -0.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6