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

• ChemBase编号: 194852
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCC)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCCC)O2
• InChI: InChI=1S/C17H25NO4/c1-3-5-9-18-11-17-8-7-12(22-17)13(14(17)15(18)19)16(20)21-10-6-4-2/h7-8,12-14H,3-6,9-11H2,1-2H3/t12-,13?,14+,17-/m1/s1
• InChIKey: PVOCUWNFIPNMEB-XWEZZZMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250762
• PubChem CID: 16398424

理论计算性质

• Acid pKa: 16.100113
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.949221
• LogD (pH = 7.4): 1.9492211
• Log P: 1.9492211
• 摩尔折射率: 82.4678 cm^3
• 极化性: 32.30678 Å^3
• 极化表面积: 55.84 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