(8S)-2-phenyl-6-[(E)-(phenylmethylidene)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: 201197
• 分子式: C27H22N4O2
• 平均质量: 434.48918
• 单一同位素质量: 434.17427596
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1ccccc1
• Canonical SMILES: O=C1N(/N=C/c2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N4O2/c32-24-17-30(28-16-18-9-3-1-4-10-18)27(33)23-15-21-20-13-7-8-14-22(20)29-25(21)26(31(23)24)19-11-5-2-6-12-19/h1-14,16,23,26,29H,15,17H2/b28-16+/t23-,26?/m0/s1
• InChIKey: RPTRLRALCMUVPZ-XJOPEFDCSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-phenyl-6-[(E)-(phenylmethylidene)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)-(phenylmethylidene)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: 164257107
• PubChem CID: 16399799

理论计算性质

• Acid pKa: 15.074699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.931593
• LogD (pH = 7.4): 3.9316783
• Log P: 3.9316795
• 摩尔折射率: 126.5171 cm^3
• 极化性: 49.298294 Å^3
• 极化表面积: 68.77 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