3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 524385
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: N1([C@H]2CN(Cc3c(nccc3)N)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1N)C
• InChI: InChI=1S/C18H28N4/c1-14(2)7-9-22-11-15-5-6-17(22)13-21(10-15)12-16-4-3-8-20-18(16)19/h3-4,7-8,15,17H,5-6,9-13H2,1-2H3,(H2,19,20)/t15-,17+/m0/s1
• InChIKey: PQOQTAVIPOGHHZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6316257
• LogD (pH = 7.4): 0.61706936
• Log P: 2.2409534
• 摩尔折射率: 94.4474 cm^3
• 极化性: 35.888508 Å^3
• 极化表面积: 45.39 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: 1
• Log P: 2.31
• LOG S: -2.36
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4