2-({[(3R,4R)-4-(hydroxymethyl)-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 542627
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12oc3c(c1cccc2CN1C[C@H]([C@H](C1)CO)CN(CCO)C)cccc3
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1oc1c2cccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23(9-10-25)11-17-13-24(14-18(17)15-26)12-16-5-4-7-20-19-6-2-3-8-21(19)27-22(16)20/h2-8,17-18,25-26H,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HROOJUDHCFIGLL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(dibenzo[b,d]furan-4-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2036433
• LogD (pH = 7.4): -1.8085936
• Log P: 1.4567877
• 摩尔折射率: 107.9326 cm^3
• 极化性: 44.25869 Å^3
• 极化表面积: 60.08 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.03
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7