1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 630998
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C21H34N2O3/c1-15-8-16(2)21(26-3)17(9-15)10-23-12-18(19(13-23)14-24)11-22-6-4-20(25)5-7-22/h8-9,18-20,24-25H,4-7,10-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: KZHOZHRSUAUZSB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(2-methoxy-3,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0658374
• LogD (pH = 7.4): -1.3144773
• Log P: 1.1561196
• 摩尔折射率: 106.7414 cm^3
• 极化性: 41.305107 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.66
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6