(3S,4R)-1-(5-methoxypyrimidin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 710293
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(c2ncc(cn2)OC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1ncc(cn1)OC
• InChI: InChI=1S/C14H24N4O/c1-5-6-11-9-18(10-13(11)17(2)3)14-15-7-12(19-4)8-16-14/h7-8,11,13H,5-6,9-10H2,1-4H3/t11-,13-/m1/s1
• InChIKey: CHOWTKBDAUUJOB-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-methoxypyrimidin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-methoxypyrimidin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-methoxy-2-pyrimidinyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2981867
• LogD (pH = 7.4): 0.15375264
• Log P: 2.0142014
• 摩尔折射率: 77.7642 cm^3
• 极化性: 29.56923 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.45
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5