N-(4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase编号: 570791
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H25N5O/c1-15(26)23-18-6-3-16(4-7-18)11-24-12-17-5-8-19(24)14-25(13-17)20-21-9-2-10-22-20/h2-4,6-7,9-10,17,19H,5,8,11-14H2,1H3,(H,23,26)/t17-,19-/m1/s1
• InChIKey: CWQCTDIJZDTCHD-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0940856
• LogD (pH = 7.4): 1.6444156
• Log P: 2.2159545
• 摩尔折射率: 104.444 cm^3
• 极化性: 38.949165 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4