(1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 675060
• 分子式: C16H22Cl2N4O
• 平均质量: 357.27808
• 单一同位素质量: 356.1170667
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(Cl)cncc3Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(Cl)cncc1Cl)N(C)C
• InChI: InChI=1S/C16H22Cl2N4O/c1-20(2)16(23)22-8-11-3-4-12(9-22)21(7-11)10-13-14(17)5-19-6-15(13)18/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: QCWFZBWARPZWQN-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80806524
• LogD (pH = 7.4): 1.6304698
• Log P: 1.6629661
• 摩尔折射率: 92.6662 cm^3
• 极化性: 35.92497 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2