(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 516900
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1sc(c2n[nH]cc2)cc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C21H26N4S/c1-15-4-6-16(7-5-15)18-13-25(14-20(18)24(2)3)12-17-8-9-21(26-17)19-10-11-22-23-19/h4-11,18,20H,12-14H2,1-3H3,(H,22,23)/t18-,20+/m0/s1
• InChIKey: FOVSPWXELUHJMK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.381225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52367145
• LogD (pH = 7.4): 1.8065869
• Log P: 4.254885
• 摩尔折射率: 109.8646 cm^3
• 极化性: 43.290947 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.65
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5