(5S,7S)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218885
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: [C@H]12C(=O)N(C[C@@]31O[C@H]([C@@H]2C(=O)NCCc1ccc(cc1)OC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C25H26N2O5/c1-30-18-7-3-16(4-8-18)12-14-26-23(28)21-20-11-13-25(32-20)15-27(24(29)22(21)25)17-5-9-19(31-2)10-6-17/h3-11,13,20-22H,12,14-15H2,1-2H3,(H,26,28)/t20-,21-,22-,25-/m0/s1
• InChIKey: ZXPRRSWBQCPNJX-UEOMBKFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274795
• PubChem CID: 40816276

理论计算性质

• Acid pKa: 13.112108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9280126
• LogD (pH = 7.4): 1.9280119
• Log P: 1.9280127
• 摩尔折射率: 118.742 cm^3
• 极化性: 45.895744 Å^3
• 极化表面积: 77.1 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds