(2S)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 190984
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H23N3O2/c1-15-7-9-16(10-8-15)13-25-14-20(27)26-12-11-18-17-5-3-4-6-19(17)24-21(18)23(26,2)22(25)28/h3-10,24H,11-14H2,1-2H3/t23-/m0/s1
• InChIKey: DXZPMKTUMXEKSG-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164246894
• PubChem CID: 6570124

理论计算性质

• Acid pKa: 15.005488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.902527
• LogD (pH = 7.4): 2.902527
• Log P: 2.902527
• 摩尔折射率: 108.399 cm^3
• 极化性: 42.585423 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