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

• ChemBase编号: 496225
• 分子式: C16H23Cl2N3
• 平均质量: 328.27992
• 单一同位素质量: 327.12690311
• SMILES: c1(CN2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(Cl)cncc1Cl
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H23Cl2N3/c1-2-5-21-9-12-3-4-13(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: XSLBUYSVRPWBIU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37703547
• LogD (pH = 7.4): 1.5882424
• Log P: 3.2015955
• 摩尔折射率: 89.1975 cm^3
• 极化性: 35.0553 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4