1-[(4-methoxyphenyl)methyl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 327762
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: [C@H]1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)[C@@H](C1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-35-24-11-9-21(10-12-24)16-31-17-25(36-20-22-6-5-13-30-15-22)18-32(19-28(31)33)29(34)27-14-26(27)23-7-3-2-4-8-23/h2-13,15,25-27H,14,16-20H2,1H3/t25?,26-,27+/m0/s1
• InChIKey: LZRDWIVDAZFTLT-GDRMZMBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400959
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5907974
• LogD (pH = 7.4): 2.6501198
• Log P: 2.6509452
• 摩尔折射率: 136.2785 cm^3
• 极化性: 53.035957 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.09
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7