(8S)-2-phenyl-6-[(E)-(pyridin-4-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 199210
• 分子式: C26H21N5O2
• 平均质量: 435.47724
• 单一同位素质量: 435.16952494
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1ccncc1
• Canonical SMILES: O=C1N(/N=C/c2ccncc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H21N5O2/c32-23-16-30(28-15-17-10-12-27-13-11-17)26(33)22-14-20-19-8-4-5-9-21(19)29-24(20)25(31(22)23)18-6-2-1-3-7-18/h1-13,15,22,25,29H,14,16H2/b28-15+/t22-,25?/m0/s1
• InChIKey: LPMDKAJXZNVCJP-WOCOLYFUSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-phenyl-6-[(E)-(pyridin-4-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-phenyl-6-[(E)-(pyridin-4-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164255120
• PubChem CID: 16399358

理论计算性质

• Acid pKa: 15.074696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6926615
• LogD (pH = 7.4): 2.71373
• Log P: 2.714007
• 摩尔折射率: 124.3602 cm^3
• 极化性: 48.38374 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 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