2-(2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 327806
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H28ClN3O2/c1-4-5-14-10-22(11-16(14)21(2)3)9-13-6-7-17(15(19)8-13)24-12-18(20)23/h6-8,14,16H,4-5,9-12H2,1-3H3,(H2,20,23)/t14-,16-/m1/s1
• InChIKey: GBSAOUDGVLPPJZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1677741
• LogD (pH = 7.4): 0.05340438
• Log P: 2.367364
• 摩尔折射率: 97.9796 cm^3
• 极化性: 38.517643 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.57
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8