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

• ChemBase编号: 719654
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(Cc2c(OCCO)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)20(25)15-22-11-16-7-8-18(14-22)23(12-16)13-17-5-3-4-6-19(17)26-10-9-24/h3-6,16,18,24H,7-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: RUWWNGNKWZMVQR-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3554606
• LogD (pH = 7.4): -0.5714296
• Log P: 0.60246783
• 摩尔折射率: 102.9279 cm^3
• 极化性: 40.206284 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.16
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7