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

• ChemBase编号: 771811
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(Cc2c(ccc(c2)C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C20H31N3O/c1-15-5-6-16(2)18(9-15)12-23-11-17-7-8-19(23)13-22(10-17)14-20(24)21(3)4/h5-6,9,17,19H,7-8,10-14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: VSPYHHYHPNPVGM-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9194994
• LogD (pH = 7.4): 0.6225252
• Log P: 2.477084
• 摩尔折射率: 100.2548 cm^3
• 极化性: 38.77203 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4