4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 323093
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: [C@H]1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)CCc2ccccc2)[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-28-20-32(29(34)27-17-26(27)24-9-5-2-6-10-24)19-25(35-21-23-11-14-30-15-12-23)18-31(28)16-13-22-7-3-1-4-8-22/h1-12,14-15,25-27H,13,16-21H2/t25?,26-,27+/m0/s1
• InChIKey: YGUBQUDOXHWEPW-GDRMZMBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9928498
• LogD (pH = 7.4): 3.0957465
• Log P: 3.0972776
• 摩尔折射率: 134.5703 cm^3
• 极化性: 52.364258 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.77
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8