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

• ChemBase编号: 190799
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: O=C1CN(C2CC(C)(C)NC(C2)(C)C)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H32N4O2/c1-22(2)12-15(13-23(3,4)26-22)27-14-19(29)28-11-10-17-16-8-6-7-9-18(16)25-20(17)24(28,5)21(27)30/h6-9,15,25-26H,10-14H2,1-5H3/t24-/m0/s1
• InChIKey: JGTBUQKUIOUKCS-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-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-(2,2,6,6-tetramethylpiperidin-4-yl)-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: 164246709
• PubChem CID: 6569062

理论计算性质

• Acid pKa: 15.0055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.529604
• LogD (pH = 7.4): -1.0926905
• Log P: 1.7026942
• 摩尔折射率: 117.0156 cm^3
• 极化性: 46.75288 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1
• 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