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

• ChemBase编号: 366467
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cc(c(cc1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-15-3-4-17(9-16(15)2)10-22-12-18(19(13-22)14-23)11-21-7-5-20(24)6-8-21/h3-4,9,18-20,23-24H,5-8,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: GCMTYTNAOMBUPD-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.131628
• LogD (pH = 7.4): -1.4440058
• Log P: 1.3137908
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.795258 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.51
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5