1-(4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 456522
• 分子式: C22H36N4O3S
• 平均质量: 436.61124
• 单一同位素质量: 436.25081203
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(C(=O)C)CCC1)CC1CCCCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H36N4O3S/c1-18(27)25-11-5-10-24(12-13-25)16-21-14-23-22(30(28,29)17-20-8-9-20)26(21)15-19-6-3-2-4-7-19/h14,19-20H,2-13,15-17H2,1H3
• InChIKey: OEQLFTDFUXSQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5793316
• LogD (pH = 7.4): 1.6445338
• Log P: 1.6454318
• 摩尔折射率: 118.5973 cm^3
• 极化性: 46.773113 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -0.96
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7