1-{[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 778051
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C20H32N2O4/c1-25-19-4-3-15(20(9-19)26-2)10-22-12-16(17(13-22)14-23)11-21-7-5-18(24)6-8-21/h3-4,9,16-18,23-24H,5-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HWDQZQXHQYVROY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(2,4-dimethoxybenzyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8392916
• LogD (pH = 7.4): -2.2295017
• Log P: -0.028394481
• 摩尔折射率: 103.1222 cm^3
• 极化性: 40.2949 Å^3
• 极化表面积: 65.4 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: -0.16
• LOG S: -0.71
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7