1-cyclohexyl-4-cyclopentyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 313280
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C1CCCC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22-16-24(19-9-4-5-10-19)14-21(27-17-18-8-6-7-13-23-18)15-25(22)20-11-2-1-3-12-20/h6-8,13,19-21H,1-5,9-12,14-17H2
• InChIKey: RZEGJBDOAXYQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-cyclopentyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-cyclopentyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-cyclopentyl-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6934705
• LogD (pH = 7.4): 2.4071262
• Log P: 2.8920739
• 摩尔折射率: 105.7939 cm^3
• 极化性: 41.9727 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5