(1S,5R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 198063
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: [C@]123[C@H](C(=O)N(C1CC(=C)C)CCc1cc(c(cc1)OC)OC)C([C@@H](O2)C=C3)C(=O)O
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@]4(C2CC(=C)C)C=C[C@@H](C3C(=O)O)O4)ccc1OC
• InChI: InChI=1S/C23H27NO6/c1-13(2)11-18-23-9-7-16(30-23)19(22(26)27)20(23)21(25)24(18)10-8-14-5-6-15(28-3)17(12-14)29-4/h5-7,9,12,16,18-20H,1,8,10-11H2,2-4H3,(H,26,27)/t16-,18?,19?,20+,23-/m1/s1
• InChIKey: YVNOQYLCFXZBIS-QVRVZWTMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,5R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164253973
• PubChem CID: 16399092

理论计算性质

• Acid pKa: 4.115398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77730376
• LogD (pH = 7.4): -0.9128366
• Log P: 2.1763601
• 摩尔折射率: 110.1154 cm^3
• 极化性: 42.76946 Å^3
• 极化表面积: 85.3 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

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