N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(phenylsulfanyl)ethyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 825026
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: [C@@H]1([C@@H](CN(C1)CCSc1ccccc1)c1ccc(cc1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)CCSc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c1-16-8-10-18(11-9-16)20-14-23(15-21(20)22-17(2)24)12-13-25-19-6-4-3-5-7-19/h3-11,20-21H,12-15H2,1-2H3,(H,22,24)/t20-,21+/m0/s1
• InChIKey: NJUARZZIYOPVRZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(phenylsulfanyl)ethyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(phenylsulfanyl)ethyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[2-(phenylthio)ethyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.805276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5961049
• LogD (pH = 7.4): 2.350237
• Log P: 3.4570355
• 摩尔折射率: 106.552 cm^3
• 极化性: 41.498356 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6