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

• ChemBase编号: 678862
• 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)OCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C20H32N2O2/c1-4-10-22-14-17-6-8-18(22)15-21(13-17)12-16-7-9-19(23-3)20(11-16)24-5-2/h7,9,11,17-18H,4-6,8,10,12-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZPVJPCVUSLTXLS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-ethoxy-4-methoxybenzyl)-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): -0.46513796
• LogD (pH = 7.4): 1.5768085
• Log P: 3.252644
• 摩尔折射率: 99.4198 cm^3
• 极化性: 39.06805 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: 3.42
• LOG S: -3.54
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7