3,3-dimethyl-4-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 606557
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C(=O)NCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCNC(=O)C1(C)C)C
• InChI: InChI=1S/C18H32N4O3S/c1-13(2)7-9-22-15(11-20-17(22)26(24,25)14(3)4)12-21-10-8-19-16(23)18(21,5)6/h11,13-14H,7-10,12H2,1-6H3,(H,19,23)
• InChIKey: YXDZOBUFKHFEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 3,3-dimethyl-4-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.343839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8755023
• LogD (pH = 7.4): 1.8777802
• Log P: 1.8778098
• 摩尔折射率: 103.2719 cm^3
• 极化性: 40.86943 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 3.0
• LOG S: -0.6
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5