2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 824986
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C20H28N2O5/c1-13-17-5-4-16(26-3)8-18(17)27-19(13)20(25)22-10-14(15(11-22)12-24)9-21(2)6-7-23/h4-5,8,14-15,23-24H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: NTUSHGAXGPIWFS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1292975
• LogD (pH = 7.4): -1.5346223
• Log P: 0.070256755
• 摩尔折射率: 103.3159 cm^3
• 极化性: 40.445667 Å^3
• 极化表面积: 86.38 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: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.73
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 7