N-(naphthalen-1-yl)-2-{[(1S,2R,6R,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: 189006
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1c3c(ccc1)cccc3)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C24H28N2O7/c1-23(2)30-17-18(31-23)20-22(33-24(3,4)32-20)29-19(17)21(28)25-12-16(27)26-15-11-7-9-13-8-5-6-10-14(13)15/h5-11,17-20,22H,12H2,1-4H3,(H,25,28)(H,26,27)/t17-,18+,19?,20-,22-/m1/s1
• InChIKey: ZSWKPHGWMAWAER-GUQWTYSISA-N

名称和登记号

名称

• IUPAC标准名: N-(naphthalen-1-yl)-2-{[(1S,2R,6R,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-(naphthalen-1-yl)-2-{[(1S,2R,6R,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: 164244916
• PubChem CID: 16397233

理论计算性质

• Acid pKa: 12.242989
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.11108
• LogD (pH = 7.4): 2.1110744
• Log P: 2.11108
• 摩尔折射率: 117.7358 cm^3
• 极化性: 47.328648 Å^3
• 极化表面积: 104.35 Å^2
• 可自由旋转的化学键: 4
• 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