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

• ChemBase编号: 217884
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)N[C@@H](CCCC(C)C)C)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)[C@H]([C@H](O3)C=C2)C(=O)N[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C24H32N2O4/c1-15(2)6-5-7-16(3)25-22(27)20-19-12-13-24(30-19)14-26(23(28)21(20)24)17-8-10-18(29-4)11-9-17/h8-13,15-16,19-21H,5-7,14H2,1-4H3,(H,25,27)/t16-,19-,20+,21+,24-/m1/s1
• InChIKey: OLAUHODKTOCQBC-NTLUWEIDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273794
• PubChem CID: 71753284

理论计算性质

• Acid pKa: 13.1133375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.98918
• LogD (pH = 7.4): 2.9891794
• Log P: 2.98918
• 摩尔折射率: 114.9542 cm^3
• 极化性: 44.825912 Å^3
• 极化表面积: 67.87 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: Rare Derivatives of Natural Compounds