2-[(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 781267
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(23)12-21-8-15-3-5-16(11-21)22(10-15)9-14-4-6-17-18(7-14)25-13-24-17/h4,6-7,15-16H,3,5,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CULMJYQCUAUCQO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8491566
• LogD (pH = 7.4): -0.062472533
• Log P: 1.0734746
• 摩尔折射率: 95.9393 cm^3
• 极化性: 37.693592 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4