(7S)-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 217670
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c1-27-15-7-4-6-14(12-15)19(24)13-23-17-9-3-2-8-16(17)20(25)22-11-5-10-18(22)21(23)26/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m0/s1
• InChIKey: XUJQCHDLXHUDOI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: (7S)-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

登记号

• PubChem SID: 164273580
• PubChem CID: 16407668

理论计算性质

• Acid pKa: 14.673749
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7666484
• LogD (pH = 7.4): 1.7666485
• Log P: 1.7666485
• 摩尔折射率: 100.0008 cm^3
• 极化性: 37.969757 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 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