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

• ChemBase编号: 385414
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(Cc2c(c(c(cc2)OC)C)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H34N2O4/c1-15-20(26-2)5-4-16(21(15)27-3)10-23-12-17(18(13-23)14-24)11-22-8-6-19(25)7-9-22/h4-5,17-19,24-25H,6-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: LWJOYVLLVNBIAD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(2,4-dimethoxy-3-methylbenzyl)-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): -4.444996
• LogD (pH = 7.4): -1.7750634
• Log P: 0.4850269
• 摩尔折射率: 108.1634 cm^3
• 极化性: 42.060425 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: 0.3
• LOG S: -1.21
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7