6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile

• ChemBase编号: 848041
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(c2nc(C#N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H24N4/c1-14(2)8-9-21-11-15-6-7-17(21)13-22(12-15)18-5-3-4-16(10-19)20-18/h3-5,8,15,17H,6-7,9,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: BEDWBAGFCNNVJP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-2-carbonitrile
• 别名: 6-[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42798316
• LogD (pH = 7.4): 2.1221461
• Log P: 3.4784732
• 摩尔折射率: 90.9825 cm^3
• 极化性: 34.343967 Å^3
• 极化表面积: 43.16 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.38
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3