N-{[(4-methoxyphenyl)carbamoyl]methyl}-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}acetamide

• ChemBase编号: 193570
• 分子式: C23H31N3O9
• 平均质量: 493.50694
• 单一同位素质量: 493.20602959
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NCC(=O)Nc1ccc(cc1)OC)OC(O2)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)CNC(=O)CNC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C23H31N3O9/c1-22(2)32-16-17(33-22)19-21(35-23(3,4)34-19)31-18(16)20(29)25-10-14(27)24-11-15(28)26-12-6-8-13(30-5)9-7-12/h6-9,16-19,21H,10-11H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)/t16-,17+,18+,19-,21-/m1/s1
• InChIKey: ZEYQHAUAXCXKOT-WVXKDWSHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(4-methoxyphenyl)carbamoyl]methyl}-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide
• IUPAC传统名: N-{[(4-methoxyphenyl)carbamoyl]methyl}-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide

登记号

• PubChem SID: 164249480
• PubChem CID: 16398140

理论计算性质

• Acid pKa: 11.8182335
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.14135148
• LogD (pH = 7.4): -0.14136599
• Log P: -0.1413513
• 摩尔折射率: 120.5523 cm^3
• 极化性: 47.422073 Å^3
• 极化表面积: 142.68 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