(2S)-4-[(4-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-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: 210579
• 分子式: C32H32FN3O4
• 平均质量: 541.6125832
• 单一同位素质量: 541.23768474
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(F)cc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C32H32FN3O4/c1-4-15-40-26-14-11-21(16-27(26)39-3)24-18-36-28(37)19-35(17-20-9-12-22(33)13-10-20)31(38)32(36,2)30-29(24)23-7-5-6-8-25(23)34-30/h5-14,16,24,34H,4,15,17-19H2,1-3H3/t24?,32-/m0/s1
• InChIKey: IOJNQKZZLDBQRY-TWAVRPEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(4-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-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-[(4-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-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: 164266489
• PubChem CID: 16403365

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.90226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.594572
• LogD (pH = 7.4): 4.594572
• Log P: 4.594572
• 摩尔折射率: 150.3398 cm^3
• 极化性: 58.766006 Å^3
• 极化表面积: 74.87 Å^2

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds