1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 399022
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C(=O)CCN(Cc2n(cnc2)C2CCCCC2)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cncn1C1CCCCC1)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)21-15-24(11-10-22(27)25(21)13-18-8-9-18)14-20-12-23-16-26(20)19-6-4-3-5-7-19/h12,16-19,21H,3-11,13-15H2,1-2H3
• InChIKey: VNRHBPCIIMKWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1523598
• LogD (pH = 7.4): 2.6447473
• Log P: 3.0076485
• 摩尔折射率: 109.1309 cm^3
• 极化性: 42.59734 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6