methyl (2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-2-phenylacetate

• ChemBase编号: 227932
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)OC)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O4/c1-28-20(26)19(15-6-3-2-4-7-15)22-21(27)23-11-14-10-16(13-23)17-8-5-9-18(25)24(17)12-14/h2-9,14,16,19H,10-13H2,1H3,(H,22,27)/t14-,16+,19+/m1/s1
• InChIKey: AXPNCCIZWQJZBU-ALKREAHSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-2-phenylacetate

登记号

• PubChem SID: 164283842
• PubChem CID: 71755052

理论计算性质

• Acid pKa: 13.183595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78052586
• LogD (pH = 7.4): 0.7805253
• Log P: 0.780526
• 摩尔折射率: 105.2792 cm^3
• 极化性: 39.623188 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 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