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

• ChemBase编号: 201649
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC(C)C)C=C3)C(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C)C
• InChI: InChI=1S/C22H27NO5/c1-13(2)11-27-21(25)18-17-9-10-22(28-17)12-23(20(24)19(18)22)14(3)15-5-7-16(26-4)8-6-15/h5-10,13-14,17-19H,11-12H2,1-4H3/t14?,17-,18?,19+,22-/m1/s1
• InChIKey: VTUBHADBCXCYLY-QNRDCZKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: 2-methylpropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164257559
• PubChem CID: 16399894

理论计算性质

• Acid pKa: 16.042233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.529103
• LogD (pH = 7.4): 2.529103
• Log P: 2.529103
• 摩尔折射率: 103.9594 cm^3
• 极化性: 40.723125 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 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