8-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}-3,11-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13,15,17(21),18-nonaene-4,12-dione

• ChemBase编号: 188733
• 分子式: C31H15N3O4
• 平均质量: 493.4685
• 单一同位素质量: 493.10625598
• SMILES: n12c(nc(=O)c3c2cc(n2c(=O)c4c5c(c2=O)cccc5ccc4)cc3)c2c3c(c1=O)cccc3ccc2
• Canonical SMILES: O=c1c2cccc3c2c(c(=O)n1c1ccc2c(c1)n1c(=O)c4cccc5c4c(c1nc2=O)ccc5)ccc3
• InChI: InChI=1S/C31H15N3O4/c35-28-19-14-13-18(33-29(36)22-11-3-7-17-8-4-12-23(26(17)22)30(33)37)15-24(19)34-27(32-28)20-9-1-5-16-6-2-10-21(25(16)20)31(34)38/h1-15H
• InChIKey: DYZMCMICKZKVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}-3,11-diazapentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^7,^2^1]henicosa-1(20),2,5,7,9,13,15,17(21),18-nonaene-4,12-dione
• IUPAC传统名: 8-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}-3,11-diazapentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^7,^2^1]henicosa-1(20),2,5,7,9,13,15,17(21),18-nonaene-4,12-dione

登记号

• PubChem SID: 164244643
• PubChem CID: 3106719

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.585918
• LogD (pH = 7.4): 4.585918
• Log P: 4.585918
• 摩尔折射率: 140.8561 cm^3
• 极化性: 54.713757 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds