N-butyl-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: 193835
• 分子式: C18H30N2O7
• 平均质量: 386.44
• 单一同位素质量: 386.20530131
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCNC(=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/C18H30N2O7/c1-6-7-8-19-10(21)9-20-15(22)13-11-12(25-17(2,3)24-11)14-16(23-13)27-18(4,5)26-14/h11-14,16H,6-9H2,1-5H3,(H,19,21)(H,20,22)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: VRQIIMBZCUSQDZ-WZYWGQKZSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-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-butyl-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: 164249745
• PubChem CID: 7014487

理论计算性质

• Acid pKa: 12.38773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42793372
• LogD (pH = 7.4): 0.42792982
• Log P: 0.42793378
• 摩尔折射率: 93.6008 cm^3
• 极化性: 37.7436 Å^3
• 极化表面积: 104.35 Å^2
• 可自由旋转的化学键: 6
• 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