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

• ChemBase编号: 399200
• 分子式: C15H22Cl2N4O2S
• 平均质量: 393.33178
• 单一同位素质量: 392.08405232
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(Cl)cncc3Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1cncc(c1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cl
• InChI: InChI=1S/C15H22Cl2N4O2S/c1-19(2)24(22,23)21-8-11-3-4-12(9-21)20(7-11)10-13-14(16)5-18-6-15(13)17/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZZAHRUVPEOCAIB-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-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(3,5-dichloropyridin-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48743778
• LogD (pH = 7.4): 1.0218564
• Log P: 1.0354961
• 摩尔折射率: 96.3652 cm^3
• 极化性: 38.614143 Å^3
• 极化表面积: 56.75 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: 0.95
• LOG S: -1.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2