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

• ChemBase编号: 194879
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCCC)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCCC)O2
• InChI: InChI=1S/C18H27NO4/c1-3-5-7-11-22-17(21)14-13-8-9-18(23-13)12-19(10-6-4-2)16(20)15(14)18/h8-9,13-15H,3-7,10-12H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: NHVQBSVEVDLWGA-NYELBAIQSA-N

名称和登记号

名称

• IUPAC标准名: pentyl (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: pentyl (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: 164250789
• PubChem CID: 16398435

理论计算性质

• Acid pKa: 16.100113
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3937898
• LogD (pH = 7.4): 2.3937898
• Log P: 2.3937898
• 摩尔折射率: 87.0688 cm^3
• 极化性: 34.14201 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 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