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

• ChemBase编号: 852511
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C21H26N2OS/c1-15-8-10-17(11-9-15)19-13-23(14-20(19)22-16(2)24)12-18-6-4-5-7-21(18)25-3/h4-11,19-20H,12-14H2,1-3H3,(H,22,24)/t19-,20+/m0/s1
• InChIKey: SFODCVNEVOEFIX-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.59015715
• LogD (pH = 7.4): 2.2848456
• Log P: 3.6394732
• 摩尔折射率: 106.8724 cm^3
• 极化性: 41.49391 Å^3
• 极化表面积: 32.34 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: 3.6
• LOG S: -4.86
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5