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

• ChemBase编号: 194966
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCCC)C=C3)CN(C1=O)Cc1ccc(cc1)C
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccc(cc1)C)O2
• InChI: InChI=1S/C22H27NO4/c1-3-4-5-12-26-21(25)18-17-10-11-22(27-17)14-23(20(24)19(18)22)13-16-8-6-15(2)7-9-16/h6-11,17-19H,3-5,12-14H2,1-2H3/t17-,18?,19+,22-/m1/s1
• InChIKey: AAUKZPASJWWBTG-XFCGAFINSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250876
• PubChem CID: 16398456

理论计算性质

• Acid pKa: 16.065186
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3077853
• LogD (pH = 7.4): 3.3077853
• Log P: 3.3077853
• 摩尔折射率: 102.849 cm^3
• 极化性: 39.95593 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 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