(2S)-4-[2-(1H-indol-3-yl)ethyl]-2-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: 190963
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C1CN(CCc2c[nH]c3c2cccc3)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H24N4O2/c1-25-23-19(18-7-3-5-9-21(18)27-23)11-13-29(25)22(30)15-28(24(25)31)12-10-16-14-26-20-8-4-2-6-17(16)20/h2-9,14,26-27H,10-13,15H2,1H3/t25-/m0/s1
• InChIKey: QEQKVPZEYRDXOW-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-(1H-indol-3-yl)ethyl]-2-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)-4-[2-(1H-indol-3-yl)ethyl]-2-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: 164246873
• PubChem CID: 6570119

理论计算性质

• Acid pKa: 14.975778
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7765288
• LogD (pH = 7.4): 2.7765288
• Log P: 2.7765288
• 摩尔折射率: 119.1993 cm^3
• 极化性: 47.891037 Å^3
• 极化表面积: 72.2 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: Rare Derivatives of Natural Compounds