(3S)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 469872
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(n(c(cn1)CN1[C@H](C(=O)N(CC1)CC(C)C)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)Cc1cnc(n1CC(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C18H32N4O3S/c1-13(2)10-21-8-7-20(15(5)17(21)23)12-16-9-19-18(26(6,24)25)22(16)11-14(3)4/h9,13-15H,7-8,10-12H2,1-6H3/t15-/m0/s1
• InChIKey: YMSYKVGDPPZWBX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S*)-1-isobutyl-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.311184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4663557
• LogD (pH = 7.4): 1.4686178
• Log P: 1.4686468
• 摩尔折射率: 103.5201 cm^3
• 极化性: 40.869545 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: 0.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4