N-[(methylcarbamoyl)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: 193765
• 分子式: C17H27N3O8
• 平均质量: 401.41158
• 单一同位素质量: 401.17981484
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NCC(=O)NC)OC(O2)(C)C
• Canonical SMILES: CNC(=O)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/C17H27N3O8/c1-16(2)25-10-11(26-16)13-15(28-17(3,4)27-13)24-12(10)14(23)20-7-9(22)19-6-8(21)18-5/h10-13,15H,6-7H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/t10-,11+,12+,13-,15-/m1/s1
• InChIKey: JDKBWZTUKPUFCI-NLRWUALESA-N

名称和登记号

名称

• IUPAC标准名: N-[(methylcarbamoyl)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-[(methylcarbamoyl)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: 164249675
• PubChem CID: 16398178

理论计算性质

• Acid pKa: 11.917904
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.0012486
• LogD (pH = 7.4): -2.00126
• Log P: -2.0012484
• 摩尔折射率: 92.5307 cm^3
• 极化性: 37.24061 Å^3
• 极化表面积: 133.45 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