2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide

• ChemBase编号: 215117
• 分子式: C34H31ClN4O3
• 平均质量: 579.08794
• 单一同位素质量: 578.20846855
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC2=CCCCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C34H31ClN4O3/c35-23-12-8-11-22(19-23)31-30-26(24-13-4-6-15-27(24)37-30)20-29-33(41)39(34(42)38(29)31)28-16-7-5-14-25(28)32(40)36-18-17-21-9-2-1-3-10-21/h4-9,11-16,19,29,31,37H,1-3,10,17-18,20H2,(H,36,40)/t29-,31?/m0/s1
• InChIKey: XWPKUYJWWFUHMW-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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-[2-(cyclohex-1-en-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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-[2-(cyclohex-1-en-1-yl)ethyl]benzamide

登记号

• PubChem SID: 164271027
• PubChem CID: 16405755

理论计算性质

• Acid pKa: 12.893234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.188091
• LogD (pH = 7.4): 6.18809
• Log P: 6.1880913
• 摩尔折射率: 163.5843 cm^3
• 极化性: 63.313965 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