(2S)-8-(4-ethylphenyl)-2-methyl-4-(2-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 208761
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(C)cccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1C
• InChI: InChI=1S/C29H27N3O2/c1-4-19-13-15-20(16-14-19)22-17-31-28(34)32(24-12-8-5-9-18(24)2)27(33)29(31,3)26-25(22)21-10-6-7-11-23(21)30-26/h5-16,22,30H,4,17H2,1-3H3/t22?,29-/m0/s1
• InChIKey: PZGMZQFZHJRMHT-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(4-ethylphenyl)-2-methyl-4-(2-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-8-(4-ethylphenyl)-2-methyl-4-(2-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164264671
• PubChem CID: 16402414

理论计算性质

• Acid pKa: 14.900775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0531254
• LogD (pH = 7.4): 6.0531254
• Log P: 6.0531254
• 摩尔折射率: 133.2119 cm^3
• 极化性: 52.110092 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds