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

• ChemBase编号: 782495
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C20H24N4O/c21-19-17(7-4-10-22-19)13-23-11-15-8-9-18(23)14-24(12-15)20(25)16-5-2-1-3-6-16/h1-7,10,15,18H,8-9,11-14H2,(H2,21,22)/t15-,18-/m1/s1
• InChIKey: JCDVYJYFCSDACY-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19706847
• LogD (pH = 7.4): 1.526637
• Log P: 1.9607762
• 摩尔折射率: 100.2709 cm^3
• 极化性: 37.7956 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 1.03
• LOG S: -2.53
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3