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

• ChemBase编号: 120262
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: N1C(=O)c2c(NC(=O)[C@@]1([C@H](CC)C)C)cccc2
• Canonical SMILES: CC[C@@H]([C@]1(C)NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C14H18N2O2/c1-4-9(2)14(3)13(18)15-11-8-6-5-7-10(11)12(17)16-14/h5-9H,4H2,1-3H3,(H,15,18)(H,16,17)/t9-,14-/m0/s1
• InChIKey: BUVRRPAYUUESJL-XPTSAGLGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214615
• PubChem CID: 71307999

理论计算性质

• Acid pKa: 11.93156
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9701953
• LogD (pH = 7.4): 2.9701834
• Log P: 2.9701955
• 摩尔折射率: 71.1408 cm^3
• 极化性: 26.521944 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true