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-(6-methylheptan-2-yl)benzamide

• ChemBase编号: 211819
• 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@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NC(CCCC(C)C)C)cccc1
• Canonical SMILES: CC(CCCC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)C)C
• InChI: InChI=1S/C34H36N4O3/c1-21(2)12-11-13-22(3)35-32(39)25-17-8-10-19-28(25)38-33(40)29-20-26-24-16-7-9-18-27(24)36-30(26)31(37(29)34(38)41)23-14-5-4-6-15-23/h4-10,14-19,21-22,29,31,36H,11-13,20H2,1-3H3,(H,35,39)/t22?,29-,31?/m0/s1
• InChIKey: FYWDQHBJBIFIFW-UFTDFEHFSA-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-(6-methylheptan-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-(6-methylheptan-2-yl)benzamide

登记号

• PubChem SID: 164267729
• PubChem CID: 16404092

理论计算性质

• Acid pKa: 12.899111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.425358
• LogD (pH = 7.4): 6.425357
• Log P: 6.4253583
• 摩尔折射率: 159.5495 cm^3
• 极化性: 62.439552 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