N-[2-(cyclohex-1-en-1-yl)ethyl]-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]benzamide

• ChemBase编号: 215437
• 分子式: C34H31FN4O3
• 平均质量: 562.6333432
• 单一同位素质量: 562.23801909
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCC2=CCCCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C34H31FN4O3/c35-23-16-14-22(15-17-23)31-30-26(24-10-4-6-12-27(24)37-30)20-29-33(41)39(34(42)38(29)31)28-13-7-5-11-25(28)32(40)36-19-18-21-8-2-1-3-9-21/h4-8,10-17,29,31,37H,1-3,9,18-20H2,(H,36,40)/t29-,31?/m0/s1
• InChIKey: GILLLGOTHSOCHF-QHSFNAQHSA-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-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]benzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-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]benzamide

登记号

• PubChem SID: 164271347
• PubChem CID: 16406025

理论计算性质

• Acid pKa: 12.893238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.726748
• LogD (pH = 7.4): 5.726747
• Log P: 5.7267485
• 摩尔折射率: 158.9959 cm^3
• 极化性: 61.10082 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