(7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218403
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1cc(c(cc1)OC)OC)C=C3)c1c(OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N(C4)c2ccccc2OC)O3)ccc1OC
• InChI: InChI=1S/C26H28N2O6/c1-31-18-7-5-4-6-17(18)28-15-26-12-10-20(34-26)22(23(26)25(28)30)24(29)27-13-11-16-8-9-19(32-2)21(14-16)33-3/h4-10,12,14,20,22-23H,11,13,15H2,1-3H3,(H,27,29)/t20-,22-,23+,26-/m1/s1
• InChIKey: KQPMGRQWGVRVLH-JGOFVUBGSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164274313
• PubChem CID: 71753301

理论计算性质

• Acid pKa: 13.073728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7703414
• LogD (pH = 7.4): 1.7703406
• Log P: 1.7703414
• 摩尔折射率: 125.2052 cm^3
• 极化性: 48.43184 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 8
• 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