(3R,4S)-N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 631944
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: N1(c2cc(ncn2)C)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1ncnc(c1)C
• InChI: InChI=1S/C14H24N4/c1-5-6-12-8-18(9-13(12)17(3)4)14-7-11(2)15-10-16-14/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-/m0/s1
• InChIKey: UOOJTENOJDZIEG-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-1-(6-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6434795
• LogD (pH = 7.4): 0.2788385
• Log P: 2.2189143
• 摩尔折射率: 76.26 cm^3
• 极化性: 28.811758 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.47
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4