2-[(1S,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 437210
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2cc(c(cc2C)OC)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-9-20(26-5)16(2)8-18(15)12-24-11-17-6-7-19(24)13-23(10-17)14-21(25)22(3)4/h8-9,17,19H,6-7,10-14H2,1-5H3/t17-,19+/m0/s1
• InChIKey: FXYIQQSEJNTIEB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9380193
• LogD (pH = 7.4): 0.7538435
• Log P: 2.3194127
• 摩尔折射率: 106.718 cm^3
• 极化性: 41.277756 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5