(2S)-4-benzyl-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209453
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-19-12-14-21(15-13-19)23-17-32-25(33)18-31(16-20-8-4-3-5-9-20)28(34)29(32,2)27-26(23)22-10-6-7-11-24(22)30-27/h3-15,23,30H,16-18H2,1-2H3/t23?,29-/m0/s1
• InChIKey: JZCQMWMZJHQOFI-IZCXSWDTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-benzyl-2-methyl-9-(4-methylphenyl)-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-benzyl-2-methyl-9-(4-methylphenyl)-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: 164265363
• PubChem CID: 16402786

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.401304
• LogD (pH = 7.4): 4.401304
• Log P: 4.401304
• 摩尔折射率: 132.9656 cm^3
• 极化性: 52.206448 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: true

分子性质

产品相关信息

• 简要说明: Isomers (9:1)
• 分类: Derivatives & analogs of Natural Compounds