(1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 453063
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(cc4c(c3)OCO4)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCOc2cc1Cl)N(C)C
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(23)22-8-12-3-4-14(10-22)21(7-12)9-13-5-16-17(6-15(13)19)25-11-24-16/h5-6,12,14H,3-4,7-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: ADAGTNAHNKCZOT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5007286
• LogD (pH = 7.4): 1.784127
• Log P: 1.8998274
• 摩尔折射率: 95.7852 cm^3
• 极化性: 37.370033 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2