(1S,2R,6R,8S,9R)-N-[(1-benzyl-1H-1,3-benzodiazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase编号: 193583
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCc1n(c3c(n1)cccc3)Cc1ccccc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)NCc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C27H31N3O6/c1-26(2)33-20-21(34-26)23-25(36-27(3,4)35-23)32-22(20)24(31)28-14-19-29-17-12-8-9-13-18(17)30(19)15-16-10-6-5-7-11-16/h5-13,20-23,25H,14-15H2,1-4H3,(H,28,31)/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: AFLDIEBONGPEDQ-LEKAPFLCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6R,8S,9R)-N-[(1-benzyl-1H-1,3-benzodiazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC传统名: (1S,2R,6R,8S,9R)-N-[(1-benzyl-1,3-benzodiazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

登记号

• PubChem SID: 164249493
• PubChem CID: 16398142

理论计算性质

• Acid pKa: 12.759246
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1589162
• LogD (pH = 7.4): 3.2402124
• Log P: 3.241365
• 摩尔折射率: 129.2831 cm^3
• 极化性: 52.43386 Å^3
• 极化表面积: 93.07 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: Derivatives & analogs of Natural Compounds