(8S)-2,2-dimethyl-6-[(E)-(naphthalen-1-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: 201512
• 分子式: C27H24N4O2
• 平均质量: 436.50506
• 单一同位素质量: 436.18992603
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1c3c(ccc1)cccc3)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2cccc3c2cccc3)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C27H24N4O2/c1-27(2)25-21(20-12-5-6-13-22(20)29-25)14-23-26(33)30(16-24(32)31(23)27)28-15-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,15,23,29H,14,16H2,1-2H3/b28-15+/t23-/m0/s1
• InChIKey: QBCBUBOVMLQRRL-YJGSSNSBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2,2-dimethyl-6-[(E)-(naphthalen-1-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)-2,2-dimethyl-6-[(E)-(naphthalen-1-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: 164257422
• PubChem CID: 16399864

理论计算性质

• Acid pKa: 15.111913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8339834
• LogD (pH = 7.4): 3.8340666
• Log P: 3.8340676
• 摩尔折射率: 127.7415 cm^3
• 极化性: 50.92641 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2
• 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