(1R,6S)-N-(2,6-dichloropyridin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 639991
• 分子式: C14H18Cl2N4O
• 平均质量: 329.22492
• 单一同位素质量: 328.08576658
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C14H18Cl2N4O/c1-19-10-2-3-11(19)8-20(5-4-10)14(21)17-9-6-12(15)18-13(16)7-9/h6-7,10-11H,2-5,8H2,1H3,(H,17,18,21)/t10-,11+/m0/s1
• InChIKey: IHHPUNFQOUDPFJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-(2,6-dichloropyridin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-(2,6-dichloropyridin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-(2,6-dichloropyridin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.410695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93129385
• LogD (pH = 7.4): 0.7250999
• Log P: 2.187945
• 摩尔折射率: 86.7633 cm^3
• 极化性: 32.342125 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.43
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1