propan-2-yl (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: 194716
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2)C
• InChI: InChI=1S/C22H21NO4/c1-13(2)26-21(25)18-17-10-11-22(27-17)12-23(20(24)19(18)22)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,13,17-19H,12H2,1-2H3/t17-,18?,19+,22-/m1/s1
• InChIKey: CWNLSIGOQJQSML-XFCGAFINSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (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: isopropyl (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: 164250626
• PubChem CID: 16398380

理论计算性质

• Acid pKa: 12.781822
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7222412
• LogD (pH = 7.4): 2.7222395
• Log P: 2.7222412
• 摩尔折射率: 100.1158 cm^3
• 极化性: 40.15422 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 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