2-[(15S)-12,14-dioxo-10-phenyl-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: 215479
• 分子式: C36H32N4O3
• 平均质量: 568.66428
• 单一同位素质量: 568.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)CCc1ccccc1
• InChI: InChI=1S/C36H32N4O3/c1-23(20-21-24-12-4-2-5-13-24)37-34(41)27-17-9-11-19-30(27)40-35(42)31-22-28-26-16-8-10-18-29(26)38-32(28)33(39(31)36(40)43)25-14-6-3-7-15-25/h2-19,23,31,33,38H,20-22H2,1H3,(H,37,41)/t23?,31-,33?/m0/s1
• InChIKey: AQHSSWHPMVUTCX-MBOZEEDYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-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-(4-phenylbutan-2-yl)benzamide
• IUPAC传统名: 2-[(15S)-12,14-dioxo-10-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-(4-phenylbutan-2-yl)benzamide

登记号

• PubChem SID: 164271389
• PubChem CID: 16406060

理论计算性质

• Acid pKa: 12.899103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.3830056
• LogD (pH = 7.4): 6.383004
• Log P: 6.3830056
• 摩尔折射率: 165.8939 cm^3
• 极化性: 64.678085 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