(8S)-6-benzyl-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 190012
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H23N3O2/c1-23(2)21-17(16-10-6-7-11-18(16)24-21)12-19-22(28)25(14-20(27)26(19)23)13-15-8-4-3-5-9-15/h3-11,19,24H,12-14H2,1-2H3/t19-/m0/s1
• InChIKey: OAGARKCGSYLMMB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-benzyl-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-benzyl-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164245922
• PubChem CID: 7079049

理论计算性质

• Acid pKa: 15.214874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6534915
• LogD (pH = 7.4): 2.6534915
• Log P: 2.6534915
• 摩尔折射率: 107.7015 cm^3
• 极化性: 42.66532 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds