(1R,3S,5S)-8-[(2-butoxy-3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 445988
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H29NO3/c1-3-4-10-23-19-14(6-5-7-18(19)22-2)13-20-15-8-9-16(20)12-17(21)11-15/h5-7,15-17,21H,3-4,8-13H2,1-2H3/t15-,16+,17+
• InChIKey: UEOMYWILDZQDFQ-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[(2-butoxy-3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[(2-butoxy-3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(2-butoxy-3-methoxybenzyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05661983
• LogD (pH = 7.4): 1.8288238
• Log P: 2.7665904
• 摩尔折射率: 92.0064 cm^3
• 极化性: 36.30623 Å^3
• 极化表面积: 41.93 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: 2.64
• LOG S: -2.78
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7