(1R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase编号: 218551
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: N12C(=O)[C@@H]3[C@]4([C@@H]1[C@@H](C(=O)C[C@@H]2c1occc1)C)O[C@H]([C@H]3C(=O)NCc1ccc(cc1)OC)C=C4
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N1[C@H]3[C@H](C)C(=O)C[C@@H]1c1ccco1)O2
• InChI: InChI=1S/C26H26N2O6/c1-14-18(29)12-17(19-4-3-11-33-19)28-23(14)26-10-9-20(34-26)21(22(26)25(28)31)24(30)27-13-15-5-7-16(32-2)8-6-15/h3-11,14,17,20-23H,12-13H2,1-2H3,(H,27,30)/t14-,17-,20+,21-,22-,23+,26-/m1/s1
• InChIKey: DHDLGDJICXZNAK-GYGFOJEMSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide
• IUPAC传统名: (1R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide

登记号

• PubChem SID: 164274461
• PubChem CID: 52193366

理论计算性质

• Acid pKa: 14.832564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5692677
• LogD (pH = 7.4): 1.5692677
• Log P: 1.5692679
• 摩尔折射率: 121.14 cm^3
• 极化性: 47.006813 Å^3
• 极化表面积: 98.08 Å^2
• 可自由旋转的化学键: 5
• 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