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

• ChemBase编号: 418031
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(c2c(C#N)cccn2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: N#Cc1cccnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H24N4/c19-9-16-5-2-8-20-18(16)22-12-15-6-7-17(13-22)21(11-15)10-14-3-1-4-14/h2,5,8,14-15,17H,1,3-4,6-7,10-13H2/t15-,17-/m1/s1
• InChIKey: GBHMSZOUDBGLJK-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3746486
• LogD (pH = 7.4): 1.0426575
• Log P: 2.9565227
• 摩尔折射率: 88.7793 cm^3
• 极化性: 33.844982 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: 3.05
• LOG S: -3.22
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3