N-[(3S,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 792869
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1scc(c1)CN(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C21H29N3OS/c1-15-5-7-18(8-6-15)20-12-24(13-21(20)22-16(2)25)11-19-9-17(14-26-19)10-23(3)4/h5-9,14,20-21H,10-13H2,1-4H3,(H,22,25)/t20-,21+/m0/s1
• InChIKey: HZOVDXFDXHMFMI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.549835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5496187
• LogD (pH = 7.4): 0.8556947
• Log P: 2.8655343
• 摩尔折射率: 109.5461 cm^3
• 极化性: 42.28368 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6