2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 376013
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N1(CC(=O)N(CC=C)CC=C)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: C=CCN(C(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)O)CC=C
• InChI: InChI=1S/C15H24N2O2/c1-3-7-16(8-4-2)15(19)11-17-12-5-6-13(17)10-14(18)9-12/h3-4,12-14,18H,1-2,5-11H2/t12-,13+,14+
• InChIKey: QWDHADPFSGAPSI-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.160733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.942354
• LogD (pH = 7.4): -0.17051718
• Log P: 0.61445314
• 摩尔折射率: 76.6194 cm^3
• 极化性: 29.769754 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6