N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(15S)-10-(4-methylphenyl)-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: 214897
• 分子式: C35H34N4O3
• 平均质量: 558.66946
• 单一同位素质量: 558.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCC2=CCCCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C35H34N4O3/c1-22-15-17-24(18-16-22)32-31-27(25-11-5-7-13-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-14-8-6-12-26(29)33(40)36-20-19-23-9-3-2-4-10-23/h5-9,11-18,30,32,37H,2-4,10,19-21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: HHZZLEXQDVUSNA-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(15S)-10-(4-methylphenyl)-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-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(15S)-10-(4-methylphenyl)-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: 164270807
• PubChem CID: 16405561

理论计算性质

• Acid pKa: 12.893238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.0974674
• LogD (pH = 7.4): 6.0974665
• Log P: 6.097468
• 摩尔折射率: 163.8207 cm^3
• 极化性: 63.233105 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