{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 538981
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C17H26N2O/c1-5-14-9-15(20-18-14)11-19(4)10-12-6-7-13-8-16(12)17(13,2)3/h6,9,13,16H,5,7-8,10-11H2,1-4H3/t13-,16-/m0/s1
• InChIKey: DKNVMHUDRYWQSQ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8121117
• LogD (pH = 7.4): 2.5384264
• Log P: 3.0705624
• 摩尔折射率: 83.3743 cm^3
• 极化性: 31.840273 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.54
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5