benzyl N-[({2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}carbamoyl)methyl]carbamate

• ChemBase编号: 189504
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: n12c([C@@H]3CN(C(=O)CNC(=O)CNC(=O)OCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H26N4O5/c28-20(10-25-23(31)32-15-16-5-2-1-3-6-16)24-11-22(30)26-12-17-9-18(14-26)19-7-4-8-21(29)27(19)13-17/h1-8,17-18H,9-15H2,(H,24,28)(H,25,31)
• InChIKey: NHLSAYPMYLLLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[({2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}carbamoyl)methyl]carbamate
• IUPAC传统名: benzyl N-[({2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}carbamoyl)methyl]carbamate

登记号

• PubChem SID: 164245414
• PubChem CID: 1795460

理论计算性质

• Acid pKa: 12.562162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5367136
• LogD (pH = 7.4): -0.5367162
• Log P: -0.53671354
• 摩尔折射率: 118.3374 cm^3
• 极化性: 44.550327 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7
• 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