(1R,5S,8R)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 751458
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C20H32N2O2/c1-5-24-14-18-10-15(6-9-19(18)23-4)11-22-12-16-7-8-17(13-22)20(16)21(2)3/h6,9-10,16-17,20H,5,7-8,11-14H2,1-4H3/t16-,17+,20+
• InChIKey: YGWKVJDZBZQQFU-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[3-(ethoxymethyl)-4-methoxybenzyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9177969
• LogD (pH = 7.4): -0.44481987
• Log P: 2.5112834
• 摩尔折射率: 99.8613 cm^3
• 极化性: 39.077053 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: 2.69
• LOG S: -2.91
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7