3-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 430224
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(C#N)ccc1)CC1CCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27N3/c21-10-17-5-2-6-18(9-17)11-22-12-19-7-8-20(15-22)23(14-19)13-16-3-1-4-16/h2,5-6,9,16,19-20H,1,3-4,7-8,11-15H2/t19-,20+/m0/s1
• InChIKey: YYCMQAHTNWHATC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22024953
• LogD (pH = 7.4): 1.8925154
• Log P: 3.4130905
• 摩尔折射率: 94.7368 cm^3
• 极化性: 36.99696 Å^3
• 极化表面积: 30.27 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: 2.99
• LOG S: -3.27
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4