N-tert-butyl-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase编号: 218261
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1C[C@@H](C2)O)CC(=O)NC(C)(C)C)cccc3
• Canonical SMILES: O[C@H]1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)NC(C)(C)C)cccc1
• InChI: InChI=1S/C18H23N3O4/c1-18(2,3)19-15(23)10-21-13-7-5-4-6-12(13)16(24)20-9-11(22)8-14(20)17(21)25/h4-7,11,14,22H,8-10H2,1-3H3,(H,19,23)/t11-,14-/m0/s1
• InChIKey: WPWZHIBYPHDMGS-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

登记号

• PubChem SID: 164274171
• PubChem CID: 16408236

理论计算性质

• Acid pKa: 13.698058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50692385
• LogD (pH = 7.4): -0.506924
• Log P: -0.50692374
• 摩尔折射率: 91.5629 cm^3
• 极化性: 35.042965 Å^3
• 极化表面积: 89.95 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