(1S,5R)-3-[(3,5-dichloropyridin-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 468120
• 分子式: C16H23Cl2N3O
• 平均质量: 344.27932
• 单一同位素质量: 343.12181773
• SMILES: c1(CN2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(Cl)cncc1Cl
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H23Cl2N3O/c1-22-5-4-21-9-12-2-3-13(21)10-20(8-12)11-14-15(17)6-19-7-16(14)18/h6-7,12-13H,2-5,8-11H2,1H3/t12-,13+/m0/s1
• InChIKey: SBRDHZUWHQQKAU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-dichloropyridin-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3,5-dichloropyridin-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dichloropyridin-4-yl)methyl]-6-(2-methoxyethyl)-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): -0.9480204
• LogD (pH = 7.4): 0.67831427
• Log P: 2.2752898
• 摩尔折射率: 90.9684 cm^3
• 极化性: 35.765247 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5