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

• ChemBase编号: 215330
• 分子式: C35H36N4O4
• 平均质量: 576.68474
• 单一同位素质量: 576.27365565
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NC2CCCCCCC2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C35H36N4O4/c1-43-24-19-17-22(18-20-24)32-31-27(25-13-7-9-15-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-16-10-8-14-26(29)33(40)36-23-11-5-3-2-4-6-12-23/h7-10,13-20,23,30,32,37H,2-6,11-12,21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: BNCVVHJCTSQEEG-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[(15S)-10-(4-methoxyphenyl)-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]benzamide
• IUPAC传统名: N-cyclooctyl-2-[(15S)-10-(4-methoxyphenyl)-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]benzamide

登记号

• PubChem SID: 164271240
• PubChem CID: 16405933

理论计算性质

• Acid pKa: 12.898929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.039464
• LogD (pH = 7.4): 6.039463
• Log P: 6.0394645
• 摩尔折射率: 164.1859 cm^3
• 极化性: 64.213875 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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