(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(2-methoxyphenyl)-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: 208441
• 分子式: C29H25ClFN3O3
• 平均质量: 517.9785032
• 单一同位素质量: 517.15684758
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1F)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C29H25ClFN3O3/c1-29-27-26(18-9-3-5-12-23(18)32-27)19(17-8-4-6-13-24(17)37-2)15-34(29)25(35)16-33(28(29)36)14-20-21(30)10-7-11-22(20)31/h3-13,19,32H,14-16H2,1-2H3/t19?,29-/m0/s1
• InChIKey: GMNKNCZHSBFJDQ-NEFVBLPJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(2-chloro-6-fluorophenyl)methyl]-9-(2-methoxyphenyl)-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-chloro-6-fluorophenyl)methyl]-9-(2-methoxyphenyl)-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: 164264351
• PubChem CID: 16402250

理论计算性质

• Acid pKa: 14.90113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.476958
• LogD (pH = 7.4): 4.476958
• Log P: 4.476958
• 摩尔折射率: 139.4088 cm^3
• 极化性: 54.442215 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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