6-(benzyloxy)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 864913
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O4/c28-21-9-8-20(25-21)23(30)27-14-19(31-16-17-5-2-1-3-6-17)13-26(22(29)15-27)12-18-7-4-10-24-11-18/h1-7,10-11,19-20H,8-9,12-16H2,(H,25,28)/t19?,20-/m0/s1
• InChIKey: UYPOYQMAGPRWBT-ANYOKISRSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.127966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13060026
• LogD (pH = 7.4): -0.059408665
• Log P: -0.058326934
• 摩尔折射率: 113.2166 cm^3
• 极化性: 44.003944 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -0.91
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6