(2S)-4-[(2-chlorophenyl)methyl]-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: 209388
• 分子式: C29H26ClN3O2
• 平均质量: 483.98864
• 单一同位素质量: 483.17135477
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C29H26ClN3O2/c1-18-11-13-19(14-12-18)22-16-33-25(34)17-32(15-20-7-3-5-9-23(20)30)28(35)29(33,2)27-26(22)21-8-4-6-10-24(21)31-27/h3-14,22,31H,15-17H2,1-2H3/t22?,29-/m0/s1
• InChIKey: UUHGACYTPMYDOY-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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: 164265298
• PubChem CID: 16402753

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0053487
• LogD (pH = 7.4): 5.0053487
• Log P: 5.0053487
• 摩尔折射率: 137.7704 cm^3
• 极化性: 54.037785 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

• 简要说明: Isomers (6:1)
• 分类: Derivatives & analogs of Natural Compounds