2-(5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 700238
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc(cc3)c3c(C#N)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C20H23N3O3S/c1-27(24,25)23-12-15-6-7-17(13-23)22(11-15)14-18-8-9-20(26-18)19-5-3-2-4-16(19)10-21/h2-5,8-9,15,17H,6-7,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: FBAOYJNCXZXPAM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6171755
• LogD (pH = 7.4): 1.0799694
• Log P: 1.5373508
• 摩尔折射率: 103.4706 cm^3
• 极化性: 41.92709 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.26
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3