2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase编号: 214839
• 分子式: C36H31FN4O3
• 平均质量: 586.6547432
• 单一同位素质量: 586.23801909
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C36H31FN4O3/c1-22(15-16-23-9-3-2-4-10-23)38-34(42)27-12-6-8-14-30(27)41-35(43)31-21-28-26-11-5-7-13-29(26)39-32(28)33(40(31)36(41)44)24-17-19-25(37)20-18-24/h2-14,17-20,22,31,33,39H,15-16,21H2,1H3,(H,38,42)/t22?,31-,33?/m0/s1
• InChIKey: MSALAUKAXINPJB-WYRIATIFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC传统名: 2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide

登记号

• PubChem SID: 164270749
• PubChem CID: 16405510

理论计算性质

• Acid pKa: 12.899103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.5257072
• LogD (pH = 7.4): 6.5257063
• Log P: 6.5257077
• 摩尔折射率: 166.1103 cm^3
• 极化性: 64.30041 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 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