(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 717442
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(SC)cccc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccccc1SC
• InChI: InChI=1S/C21H28N2OS/c1-22(2)20-15-23(13-17-7-5-6-8-21(17)25-4)14-19(20)16-9-11-18(24-3)12-10-16/h5-12,19-20H,13-15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: HNTPNKKSYRPYAO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[2-(methylthio)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30037874
• LogD (pH = 7.4): 1.6882565
• Log P: 3.9651623
• 摩尔折射率: 108.9199 cm^3
• 极化性: 42.504498 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.37
• LOG S: -3.67
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6