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

• ChemBase编号: 186439
• 分子式: C20H35NO6
• 平均质量: 385.495
• 单一同位素质量: 385.24643785
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCCCCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCCCCCNC(=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/C20H35NO6/c1-6-7-8-9-10-11-12-21-17(22)15-13-14(25-19(2,3)24-13)16-18(23-15)27-20(4,5)26-16/h13-16,18H,6-12H2,1-5H3,(H,21,22)/t13-,14+,15+,16-,18-/m1/s1
• InChIKey: JEVKXMSVCSDQAB-QYXWGXCQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242349
• PubChem CID: 15674564

理论计算性质

• Acid pKa: 14.665515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3114917
• LogD (pH = 7.4): 3.3114917
• Log P: 3.3114917
• 摩尔折射率: 99.2013 cm^3
• 极化性: 40.112232 Å^3
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 8
• 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