2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-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: 215309
• 分子式: C34H35FN4O3
• 平均质量: 566.6651032
• 单一同位素质量: 566.26931922
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[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(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1)C)C
• InChI: InChI=1S/C34H35FN4O3/c1-20(2)9-8-10-21(3)36-32(40)25-12-5-7-14-28(25)39-33(41)29-19-26-24-11-4-6-13-27(24)37-30(26)31(38(29)34(39)42)22-15-17-23(35)18-16-22/h4-7,11-18,20-21,29,31,37H,8-10,19H2,1-3H3,(H,36,40)/t21?,29-,31?/m0/s1
• InChIKey: UHIVCBYOSUWBFO-GYTYDXBFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-fluorophenyl)-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-(6-methylheptan-2-yl)benzamide
• IUPAC传统名: 2-[(15S)-10-(4-fluorophenyl)-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-(6-methylheptan-2-yl)benzamide

登记号

• PubChem SID: 164271219
• PubChem CID: 16405914

理论计算性质

• Acid pKa: 12.899111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.56806
• LogD (pH = 7.4): 6.5680585
• Log P: 6.56806
• 摩尔折射率: 159.7659 cm^3
• 极化性: 62.07073 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