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

• ChemBase编号: 194694
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCC)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C23H23NO4/c1-2-3-13-27-22(26)19-18-11-12-23(28-18)14-24(21(25)20(19)23)17-10-6-8-15-7-4-5-9-16(15)17/h4-12,18-20H,2-3,13-14H2,1H3/t18-,19?,20+,23-/m1/s1
• InChIKey: KCVUSZRLWXLCLQ-KOLTXKIZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250604
• PubChem CID: 16398371

理论计算性质

• Acid pKa: 12.782076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2727573
• LogD (pH = 7.4): 3.2727554
• Log P: 3.2727573
• 摩尔折射率: 104.822 cm^3
• 极化性: 41.997135 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