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

• ChemBase编号: 209783
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(ccc2)C)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)C
• InChI: InChI=1S/C28H25N3O3/c1-17-9-8-10-18(15-17)31-26(32)28(2)25-24(20-12-4-6-13-22(20)29-25)21(16-30(28)27(31)33)19-11-5-7-14-23(19)34-3/h4-15,21,29H,16H2,1-3H3/t21?,28-/m0/s1
• InChIKey: IURMDQKRUCNFIA-QVWGJOIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(2-methoxyphenyl)-2-methyl-4-(3-methylphenyl)-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-(2-methoxyphenyl)-2-methyl-4-(3-methylphenyl)-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: 164265693
• PubChem CID: 16402954

理论计算性质

• Acid pKa: 14.899626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9374638
• LogD (pH = 7.4): 4.9374638
• Log P: 4.9374638
• 摩尔折射率: 130.0329 cm^3
• 极化性: 50.9957 Å^3
• 极化表面积: 65.64 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

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