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

• ChemBase编号: 435721
• 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(CC(=O)N(c3ccccc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(c1ccccc1)C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H25N5O/c1-23(17-6-3-2-4-7-17)19(26)15-24-12-16-8-9-18(24)14-25(13-16)20-21-10-5-11-22-20/h2-7,10-11,16,18H,8-9,12-15H2,1H3/t16-,18-/m1/s1
• InChIKey: ATTHIOZZMZIQCL-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.567314
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33185592
• LogD (pH = 7.4): 1.8192277
• Log P: 2.0301223
• 摩尔折射率: 102.4462 cm^3
• 极化性: 38.95317 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4