2-methylpropyl (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: 199516
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC(C)C)C=C3)CN(C1=O)CC1OCCC1
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC1CCCO1)O2)C
• InChI: InChI=1S/C18H25NO5/c1-11(2)9-23-17(21)14-13-5-6-18(24-13)10-19(16(20)15(14)18)8-12-4-3-7-22-12/h5-6,11-15H,3-4,7-10H2,1-2H3/t12?,13-,14?,15+,18-/m1/s1
• InChIKey: VJZIHLZSWKYKRS-HCEOLYFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (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: 2-methylpropyl (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: 164255426
• PubChem CID: 16399415

理论计算性质

• Acid pKa: 16.081099
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96431524
• LogD (pH = 7.4): 0.9643153
• Log P: 0.9643153
• 摩尔折射率: 86.7195 cm^3
• 极化性: 34.147556 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 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