5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 658350
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H28N4O/c1-24(2)21-11-9-17(12-23-21)13-25-14-18-8-10-20(25)16-26(15-18)22(27)19-6-4-3-5-7-19/h3-7,9,11-12,18,20H,8,10,13-16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: JUUITDSICOPQMU-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6281995
• LogD (pH = 7.4): 2.370462
• Log P: 2.897746
• 摩尔折射率: 109.9991 cm^3
• 极化性: 41.481056 Å^3
• 极化表面积: 39.68 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: 1.82
• LOG S: -3.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4