ethyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 199956
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)CC1OCCC1
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC1CCCO1)O2
• InChI: InChI=1S/C16H21NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h5-6,10-13H,2-4,7-9H2,1H3/t10?,11-,12?,13+,16-/m1/s1
• InChIKey: XEPQPPSBVXFJOA-MIDZRKQRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: ethyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164255866
• PubChem CID: 16399521

理论计算性质

• Acid pKa: 16.081108
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07682003
• LogD (pH = 7.4): 0.076820046
• Log P: 0.076820046
• 摩尔折射率: 77.7239 cm^3
• 极化性: 30.488945 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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