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

• ChemBase编号: 762777
• 分子式: C14H19Cl2N3O2S
• 平均质量: 364.29056
• 单一同位素质量: 363.05750322
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(Cl)cncc3Cl)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cncc(c1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cl
• InChI: InChI=1S/C14H19Cl2N3O2S/c1-22(20,21)19-7-10-2-3-11(8-19)18(6-10)9-12-13(15)4-17-5-14(12)16/h4-5,10-11H,2-3,6-9H2,1H3/t10-,11-/m1/s1
• InChIKey: KTSIJYHOODOOLI-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4675846
• LogD (pH = 7.4): 1.0292865
• Log P: 1.0441984
• 摩尔折射率: 87.7971 cm^3
• 极化性: 35.25674 Å^3
• 极化表面积: 53.51 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: 2.22
• LOG S: -2.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2