(2S)-1-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222520
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)C[C@@H]2NC(=O)c3c(NC2=O)cccc3)[C@H](C(=O)N)CCC1
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H18N4O4/c17-14(22)12-6-3-7-20(12)13(21)8-11-16(24)18-10-5-2-1-4-9(10)15(23)19-11/h1-2,4-5,11-12H,3,6-8H2,(H2,17,22)(H,18,24)(H,19,23)/t11-,12-/m0/s1
• InChIKey: LSBRXPCVXRDEQC-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278430
• PubChem CID: 39378182

理论计算性质

• Acid pKa: 12.018003
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5072423
• LogD (pH = 7.4): -0.5072521
• Log P: -0.50724214
• 摩尔折射率: 85.675 cm^3
• 极化性: 32.004623 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds