(1R,5S)-6-[(2-butoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 596142
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C19H30N2O2/c1-3-4-10-23-19-16(6-5-7-18(19)22-2)14-21-13-15-8-9-17(21)12-20-11-15/h5-7,15,17,20H,3-4,8-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: NRQXHVQTDBNNLZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(2-butoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(2-butoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-(2-butoxy-3-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2311647
• LogD (pH = 7.4): 0.25521502
• Log P: 2.957357
• 摩尔折射率: 93.9775 cm^3
• 极化性: 37.22371 Å^3
• 极化表面积: 33.73 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: 1
• Log P: 3.44
• LOG S: -3.45
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7