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

• ChemBase编号: 853111
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CN(C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H31N3O/c1-21(2)20(24)16-23-14-18-10-11-19(23)15-22(13-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: NUXIIZWCQZCMCQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2865076
• LogD (pH = 7.4): -8.9548656E-4
• Log P: 2.183471
• 摩尔折射率: 99.5284 cm^3
• 极化性: 38.855087 Å^3
• 极化表面积: 26.79 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: 2.46
• LOG S: -3.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6