methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}acetate

• ChemBase编号: 228225
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C17H19N3O5/c1-25-15(22)9-18-14(21)10-20-12-6-3-2-5-11(12)16(23)19-8-4-7-13(19)17(20)24/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,21)/t13-/m0/s1
• InChIKey: NWMFOCXWALWVFO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}acetate
• IUPAC传统名: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}acetate

登记号

• PubChem SID: 164284135
• PubChem CID: 71755340

理论计算性质

• Acid pKa: 12.016407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78930867
• LogD (pH = 7.4): -0.7893177
• Log P: -0.7893084
• 摩尔折射率: 87.2931 cm^3
• 极化性: 33.41047 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5
• 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