(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 717728
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CSc1ccccc1NC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3OS/c1-15-9-11-16(12-10-15)17-13-24(14-19(17)23(2)3)21(25)22-18-7-5-6-8-20(18)26-4/h5-12,17,19H,13-14H2,1-4H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: XBFRHAPNILMTFS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylthio)phenyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.449572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1375923
• LogD (pH = 7.4): 2.88124
• Log P: 4.0463753
• 摩尔折射率: 112.2883 cm^3
• 极化性: 42.610027 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4