(1R,5S,8R)-3-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 625130
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C19H30N2O3/c1-20(2)9-10-24-19-16(5-4-6-17(19)23-3)13-21-11-14-7-8-15(12-21)18(14)22/h4-6,14-15,18,22H,7-13H2,1-3H3/t14-,15+,18+
• InChIKey: VQGIEGPABMPFDP-HWWDLCQESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.42
• 极化表面积: 45.17 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.615686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1734076
• LogD (pH = 7.4): -0.69296443
• Log P: 1.4309254
• 摩尔折射率: 96.3011 cm^3
• 极化性: 37.832756 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7