(1R,6S)-3-[(3-ethenylphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 779282
• 分子式: C17H24N2
• 平均质量: 256.38586
• 单一同位素质量: 256.19394878
• SMILES: N1([C@H]2CN(Cc3cc(C=C)ccc3)CC[C@@H]1CC2)C
• Canonical SMILES: C=Cc1cccc(c1)CN1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C17H24N2/c1-3-14-5-4-6-15(11-14)12-19-10-9-16-7-8-17(13-19)18(16)2/h3-6,11,16-17H,1,7-10,12-13H2,2H3/t16-,17+/m0/s1
• InChIKey: KAVJYLYAXPRMAL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[(3-ethenylphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[(3-ethenylphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-(3-vinylbenzyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.43382815
• LogD (pH = 7.4): 0.7055565
• Log P: 3.0837555
• 摩尔折射率: 82.0839 cm^3
• 极化性: 32.088448 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.26
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3