(2S)-8-(4-ethylphenyl)-2-methyl-4-(naphthalen-1-yl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 210479
• 分子式: C32H27N3O2
• 平均质量: 485.57568
• 单一同位素质量: 485.21032712
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(C(C2)c2ccc(cc2)CC)c2c([nH]1)cccc2)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc2c1cccc2
• InChI: InChI=1S/C32H27N3O2/c1-3-20-15-17-22(18-16-20)25-19-34-31(37)35(27-14-8-10-21-9-4-5-11-23(21)27)30(36)32(34,2)29-28(25)24-12-6-7-13-26(24)33-29/h4-18,25,33H,3,19H2,1-2H3/t25?,32-/m0/s1
• InChIKey: HVRUBFASNCJQDB-WYYRYWFOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(4-ethylphenyl)-2-methyl-4-(naphthalen-1-yl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-8-(4-ethylphenyl)-2-methyl-4-(naphthalen-1-yl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164266389
• PubChem CID: 16403310

理论计算性质

• Acid pKa: 14.900775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.5291805
• LogD (pH = 7.4): 6.5291805
• Log P: 6.5291805
• 摩尔折射率: 144.6209 cm^3
• 极化性: 57.919796 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds