(1R,5S,8S)-3-[(3,5-dichloropyridin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 512991
• 分子式: C14H18Cl2N2O
• 平均质量: 301.21152
• 单一同位素质量: 300.07961857
• SMILES: c1(CN2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c(Cl)cncc1Cl
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H18Cl2N2O/c1-19-14-9-2-3-10(14)7-18(6-9)8-11-12(15)4-17-5-13(11)16/h4-5,9-10,14H,2-3,6-8H2,1H3/t9-,10+,14+
• InChIKey: CCBOMKSFYNLILZ-MSRIBSCDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(3,5-dichloropyridin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(3,5-dichloropyridin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(3,5-dichloropyridin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26486415
• LogD (pH = 7.4): 1.5092258
• Log P: 2.3611667
• 摩尔折射率: 77.5595 cm^3
• 极化性: 30.565994 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3