N-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: 193591
• 分子式: C15H24N2O7
• 平均质量: 344.36026
• 单一同位素质量: 344.15835112
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NC)OC(O2)(C)C
• Canonical SMILES: 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/C15H24N2O7/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)17-6-7(18)16-5/h8-11,13H,6H2,1-5H3,(H,16,18)(H,17,19)/t8-,9+,10+,11-,13-/m1/s1
• InChIKey: DGTZDQLJKGOBDZ-VFZGUZRASA-N

名称和登记号

名称

• IUPAC标准名: N-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-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: 164249501
• PubChem CID: 11874613

理论计算性质

• Acid pKa: 12.233088
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8959653
• LogD (pH = 7.4): -0.8959709
• Log P: -0.8959652
• 摩尔折射率: 79.7272 cm^3
• 极化性: 32.283115 Å^3
• 极化表面积: 104.35 Å^2
• 可自由旋转的化学键: 3
• 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