3-{[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 466228
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1cc(O)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C18H31N3O2/c1-19(2)7-8-20(3)11-16-12-21(13-17(16)14-22)10-15-5-4-6-18(23)9-15/h4-6,9,16-17,22-23H,7-8,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RZNQPPPOZYRLOT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 3-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.840556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6362486
• LogD (pH = 7.4): -2.6130013
• Log P: -0.12401964
• 摩尔折射率: 96.4715 cm^3
• 极化性: 37.50596 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.28
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 8