11,11,15-trimethyl-6-oxa-2,10-diazabicyclo[10.3.1]hexadec-14-ene-3,9-dione

• ChemBase编号: 192454
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1C(C2CC(NC(=O)CCOCCC1=O)C(=CC2)C)(C)C
• Canonical SMILES: O=C1CCOCCC(=O)NC(C2CC(N1)C(=CC2)C)(C)C
• InChI: InChI=1S/C16H26N2O3/c1-11-4-5-12-10-13(11)17-14(19)6-8-21-9-7-15(20)18-16(12,2)3/h4,12-13H,5-10H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: NADMYHVEYWCVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11,11,15-trimethyl-6-oxa-2,10-diazabicyclo[10.3.1]hexadec-14-ene-3,9-dione
• IUPAC传统名: 11,11,15-trimethyl-6-oxa-2,10-diazabicyclo[10.3.1]hexadec-14-ene-3,9-dione

登记号

• PubChem SID: 164248364
• PubChem CID: 392986

理论计算性质

• Acid pKa: 14.163445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3686484
• LogD (pH = 7.4): 0.36864895
• Log P: 0.368649
• 摩尔折射率: 81.4731 cm^3
• 极化性: 31.623508 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 0
• 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