(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 822034
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C18H27N3/c1-15(2)7-10-21-13-17-3-4-18(21)14-20(12-17)11-16-5-8-19-9-6-16/h5-9,17-18H,3-4,10-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: OJRPJYDDUOUIHX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9839473
• LogD (pH = 7.4): 1.2231956
• Log P: 2.475422
• 摩尔折射率: 89.4335 cm^3
• 极化性: 34.76658 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.04
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4