6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 735625
• 分子式: C21H28FN3O4
• 平均质量: 405.4631232
• 单一同位素质量: 405.20638461
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C21H28FN3O4/c1-14(2)9-24-10-17(29-13-15-4-3-5-16(22)8-15)11-25(12-20(24)27)21(28)18-6-7-19(26)23-18/h3-5,8,14,17-18H,6-7,9-13H2,1-2H3,(H,23,26)/t17?,18-/m0/s1
• InChIKey: AOELNNOBQOHNGW-ZVAWYAOSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.325922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8218769
• LogD (pH = 7.4): 0.8218319
• Log P: 0.8218775
• 摩尔折射率: 104.7215 cm^3
• 极化性: 40.55391 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -1.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5