2-(3-{[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 340478
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H27N3O3/c1-19(2)8-14-9-20(10-15(14)11-21)7-13-4-3-5-16(6-13)23-12-17(18)22/h3-6,14-15,21H,7-12H2,1-2H3,(H2,18,22)/t14-,15-/m1/s1
• InChIKey: KWPAWDHUIXYUFG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7264113
• LogD (pH = 7.4): -3.1036384
• Log P: -0.5177421
• 摩尔折射率: 90.8415 cm^3
• 极化性: 35.41089 Å^3
• 极化表面积: 79.03 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: -0.58
• LOG S: -2.36
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8