(3S)-3-methyl-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 120259
• 分子式: C13H16N2O2
• 平均质量: 232.27834
• 单一同位素质量: 232.12117776
• SMILES: N1C(=O)c2c(NC(=O)[C@@]1(C(C)C)C)cccc2
• Canonical SMILES: O=C1N[C@@](C)(C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c1-8(2)13(3)12(17)14-10-7-5-4-6-9(10)11(16)15-13/h4-8H,1-3H3,(H,14,17)(H,15,16)/t13-/m0/s1
• InChIKey: ZSXMRNOMQLOHCB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-methyl-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-isopropyl-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
• 别名: (S)-3-isopropyl-3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

登记号

• PubChem SID: 162214612
• PubChem CID: 71307996

理论计算性质

• Acid pKa: 11.931842
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5256267
• LogD (pH = 7.4): 2.5256147
• Log P: 2.525627
• 摩尔折射率: 66.5398 cm^3
• 极化性: 24.683762 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true