N-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase编号: 498754
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-17(27)24-21-7-4-18(5-8-21)14-26-15-20-6-9-22(26)16-25(13-20)12-19-3-2-10-23-11-19/h2-5,7-8,10-11,20,22H,6,9,12-16H2,1H3,(H,24,27)/t20-,22+/m0/s1
• InChIKey: VVDLIODXUGASFF-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0481912
• LogD (pH = 7.4): 1.0391415
• Log P: 2.0763593
• 摩尔折射率: 109.7909 cm^3
• 极化性: 42.08007 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5