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

• ChemBase编号: 659210
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1[C@H](C(=O)N(CC1)C)C)CCc1ccccc1
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)29(27,28)21-22-14-19(15-24-13-12-23(4)20(26)17(24)3)25(21)11-10-18-8-6-5-7-9-18/h5-9,14,16-17H,10-13,15H2,1-4H3/t17-/m0/s1
• InChIKey: KDQXUVPFSPFXEF-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0686753
• LogD (pH = 7.4): 2.0709076
• Log P: 2.0709362
• 摩尔折射率: 114.4007 cm^3
• 极化性: 44.84703 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: 3.13
• LOG S: -0.83
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6