4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 760242
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c29-22-7-6-21(26-22)24(31)28-15-20(32-17-19-8-11-25-12-9-19)14-27(23(30)16-28)13-10-18-4-2-1-3-5-18/h1-5,8-9,11-12,20-21H,6-7,10,13-17H2,(H,26,29)/t20?,21-/m0/s1
• InChIKey: JSNCCVJNVQWIAN-LBAQZLPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.119649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1259055
• LogD (pH = 7.4): 0.22872955
• Log P: 0.23033427
• 摩尔折射率: 117.9716 cm^3
• 极化性: 45.842052 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.4
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7