N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-(morpholin-4-yl)acetamide

• ChemBase编号: 192392
• 分子式: C25H42N2O3
• 平均质量: 418.61258
• 单一同位素质量: 418.31954321
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CC[C@H]1NC(=O)CN1CCOCC1)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@H]2NC(=O)CN1CCOCC1)C)C
• InChI: InChI=1S/C25H42N2O3/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27/h17-22,28H,3-16H2,1-2H3,(H,26,29)/t17-,18?,19?,20?,21?,22+,24-,25-/m0/s1
• InChIKey: DMLFUNWWXDIAEI-AQOROXIBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(2S,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-(morpholin-4-yl)acetamide

登记号

• PubChem SID: 164248302
• PubChem CID: 16397836

理论计算性质

• Acid pKa: 15.639919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3684335
• LogD (pH = 7.4): 2.5851216
• Log P: 2.5887196
• 摩尔折射率: 118.236 cm^3
• 极化性: 47.176327 Å^3
• 极化表面积: 61.8 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: Rare Derivatives of Natural Compounds