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

• ChemBase编号: 194867
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCc2ccccc2)C=C3)CN(C1=O)Cc1ccccc1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2)OCc1ccccc1
• InChI: InChI=1S/C23H21NO4/c25-21-20-19(22(26)27-14-17-9-5-2-6-10-17)18-11-12-23(20,28-18)15-24(21)13-16-7-3-1-4-8-16/h1-12,18-20H,13-15H2/t18-,19?,20+,23-/m1/s1
• InChIKey: VPPDEEZJOFBAPZ-KOLTXKIZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250777
• PubChem CID: 16398431

理论计算性质

• Acid pKa: 16.064846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7503693
• LogD (pH = 7.4): 2.7503693
• Log P: 2.7503693
• 摩尔折射率: 103.9458 cm^3
• 极化性: 40.411556 Å^3
• 极化表面积: 55.84 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