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

• ChemBase编号: 212637
• 分子式: C33H34N4O3
• 平均质量: 534.64806
• 单一同位素质量: 534.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCC(C)C)cccc1
• Canonical SMILES: CC(CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C33H34N4O3/c1-19(2)18-34-31(38)24-10-6-8-12-27(24)37-32(39)28-17-25-23-9-5-7-11-26(23)35-29(25)30(36(28)33(37)40)22-15-13-21(14-16-22)20(3)4/h5-16,19-20,28,30,35H,17-18H2,1-4H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: WUARQPBTZUCGHP-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-(2-methylpropyl)benzamide
• IUPAC传统名: 2-[(15S)-10-(4-isopropylphenyl)-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-(2-methylpropyl)benzamide

登记号

• PubChem SID: 164268547
• PubChem CID: 16404572

理论计算性质

• Acid pKa: 12.8932905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.9980397
• LogD (pH = 7.4): 5.998039
• Log P: 5.99804
• 摩尔折射率: 155.4415 cm^3
• 极化性: 60.514877 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

• 分类: Derivatives & analogs of Natural Compounds