(3S)-4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 434511
• 分子式: C21H36N4O4S
• 平均质量: 440.59994
• 单一同位素质量: 440.24572665
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1[C@H](C(=O)N(CC1)CC)C)CCOC
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1cnc(n1CCOC)S(=O)(=O)C1CCCCCC1
• InChI: InChI=1S/C21H36N4O4S/c1-4-23-11-12-24(17(2)20(23)26)16-18-15-22-21(25(18)13-14-29-3)30(27,28)19-9-7-5-6-8-10-19/h15,17,19H,4-14,16H2,1-3H3/t17-/m0/s1
• InChIKey: NBXVKXBMIQDBSO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8359464
• LogD (pH = 7.4): 1.8380635
• Log P: 1.8380905
• 摩尔折射率: 117.273 cm^3
• 极化性: 46.372795 Å^3
• 极化表面积: 84.74 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: 0.12
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6