2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase编号: 202891
• 分子式: C31H30N4O3
• 平均质量: 506.5949
• 单一同位素质量: 506.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CCc1ccccc1
• InChI: InChI=1S/C31H30N4O3/c1-20(16-17-21-10-4-3-5-11-21)32-28(36)24-13-7-9-15-26(24)35-29(37)31(2)27-23(18-19-34(31)30(35)38)22-12-6-8-14-25(22)33-27/h3-15,20,33H,16-19H2,1-2H3,(H,32,36)/t20?,31-/m0/s1
• InChIKey: QIURHCMHKMDSJO-NIWHYCETSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC传统名: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-phenylbutan-2-yl)benzamide

登记号

• PubChem SID: 164258801
• PubChem CID: 16400418

理论计算性质

• Acid pKa: 14.152695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0315313
• LogD (pH = 7.4): 5.0315313
• Log P: 5.0315313
• 摩尔折射率: 146.3244 cm^3
• 极化性: 56.909843 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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