2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

• ChemBase编号: 746315
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H25N3O/c21-10-17-6-1-2-7-19(17)20(24)23-13-16-8-9-18(14-23)22(12-16)11-15-4-3-5-15/h1-2,6-7,15-16,18H,3-5,8-9,11-14H2/t16-,18-/m1/s1
• InChIKey: FBDXLXKOQPMWSH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• IUPAC传统名: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• 别名: 2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5049974
• LogD (pH = 7.4): 1.0049908
• Log P: 2.769686
• 摩尔折射率: 95.0659 cm^3
• 极化性: 36.431606 Å^3
• 极化表面积: 47.34 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: 1.81
• LOG S: -3.37
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3