N-(2-methylphenyl)-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}propanamide

• ChemBase编号: 188624
• 分子式: C22H30N2O7
• 平均质量: 434.4828
• 单一同位素质量: 434.20530131
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1c(C)cccc1)C)OC(O2)(C)C
• Canonical SMILES: O=C(C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C)Nc1ccccc1C
• InChI: InChI=1S/C22H30N2O7/c1-11-9-7-8-10-13(11)24-18(25)12(2)23-19(26)16-14-15(29-21(3,4)28-14)17-20(27-16)31-22(5,6)30-17/h7-10,12,14-17,20H,1-6H3,(H,23,26)(H,24,25)/t12?,14-,15+,16?,17-,20-/m1/s1
• InChIKey: SOJAAJNZOAFWND-TUXZILSJSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-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}propanamide
• IUPAC传统名: N-(2-methylphenyl)-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}propanamide

登记号

• PubChem SID: 164244534
• PubChem CID: 16397153

理论计算性质

• Acid pKa: 12.1593
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2037888
• LogD (pH = 7.4): 2.203782
• Log P: 2.2037888
• 摩尔折射率: 110.8207 cm^3
• 极化性: 43.50467 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