(3S,4R)-3-(dimethylamino)-N-[3-(methylsulfanyl)phenyl]-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 648690
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H27N3OS/c1-5-7-13-11-20(12-16(13)19(2)3)17(21)18-14-8-6-9-15(10-14)22-4/h6,8-10,13,16H,5,7,11-12H2,1-4H3,(H,18,21)/t13-,16-/m1/s1
• InChIKey: BDNWENCJNUEFFW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-[3-(methylsulfanyl)phenyl]-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-[3-(methylsulfanyl)phenyl]-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-[3-(methylthio)phenyl]-4-propylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.187343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06261294
• LogD (pH = 7.4): 1.6315385
• Log P: 3.2882872
• 摩尔折射率: 96.3541 cm^3
• 极化性: 36.76055 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5