N,N-dimethyl-2-[(1S,5R)-6-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 478434
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22(2)21(26)16-23-13-18-11-12-19(15-23)24(14-18)20(25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: QJXYTGRZZREZQN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1328403
• LogD (pH = 7.4): 1.4174033
• Log P: 1.6761395
• 摩尔折射率: 103.7549 cm^3
• 极化性: 40.437202 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6