2-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-methyl-N-phenylacetamide

• ChemBase编号: 715849
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1([C@H]2CN(CC(=O)N(c3ccccc3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(c1ccccc1)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-24(21-10-6-3-7-11-21)23(27)18-25-14-20-12-13-22(17-25)26(16-20)15-19-8-4-2-5-9-19/h2-11,20,22H,12-18H2,1H3/t20-,22+/m0/s1
• InChIKey: PPNNBYIHLUQCMM-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.63

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.574898
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10033193
• LogD (pH = 7.4): 1.5473561
• Log P: 3.1081996
• 摩尔折射率: 109.95 cm^3
• 极化性: 43.00597 Å^3
• 极化表面积: 26.79 Å^2