(1S,5R)-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 777473
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C20H32N2O2/c1-4-9-22-13-17-5-7-19(22)14-21(12-17)11-16-6-8-20(24-3)18(10-16)15-23-2/h6,8,10,17,19H,4-5,7,9,11-15H2,1-3H3/t17-,19+/m0/s1
• InChIKey: DEDDXAAPVNAKQW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[4-methoxy-3-(methoxymethyl)benzyl]-6-propyl-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): -0.8019756
• LogD (pH = 7.4): 1.2490199
• Log P: 2.929284
• 摩尔折射率: 99.7751 cm^3
• 极化性: 39.077057 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.02
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7