(2S)-N-(2,2-diphenylethyl)-4-methyl-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]pentanamide

• ChemBase编号: 209504
• 分子式: C34H36N4O3
• 平均质量: 548.67464
• 单一同位素质量: 548.27874103
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC(c1ccccc1)c1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C34H36N4O3/c1-22(2)20-29(31(39)35-21-27(23-12-6-4-7-13-23)24-14-8-5-9-15-24)38-32(40)34(3)30-26(18-19-37(34)33(38)41)25-16-10-11-17-28(25)36-30/h4-17,22,27,29,36H,18-21H2,1-3H3,(H,35,39)/t29-,34-/m0/s1
• InChIKey: IRHNHIMMTBPSNK-DODOAAEWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,2-diphenylethyl)-4-methyl-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]pentanamide
• IUPAC传统名: (2S)-N-(2,2-diphenylethyl)-4-methyl-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]pentanamide

登记号

• PubChem SID: 164265414
• PubChem CID: 16402814

理论计算性质

• Acid pKa: 14.869146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.654481
• LogD (pH = 7.4): 5.654481
• Log P: 5.654481
• 摩尔折射率: 159.0895 cm^3
• 极化性: 62.680183 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8
• 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