(3S,4R)-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 714200
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C18H29N3O2/c1-5-6-15-12-21(13-17(15)20(2)3)18(22)19-11-14-7-9-16(23-4)10-8-14/h7-10,15,17H,5-6,11-13H2,1-4H3,(H,19,22)/t15-,17-/m1/s1
• InChIKey: AEVPXKUGLLZCJY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-(4-methoxybenzyl)-4-propyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.332683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0163748
• LogD (pH = 7.4): 0.55254734
• Log P: 2.2093034
• 摩尔折射率: 93.1126 cm^3
• 极化性: 36.2409 Å^3
• 极化表面积: 44.81 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: 2.37
• LOG S: -3.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6