(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 706925
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)cnc1C
• InChI: InChI=1S/C15H26N4/c1-6-7-13-9-19(10-14(13)18(4)5)15-12(3)16-8-11(2)17-15/h8,13-14H,6-7,9-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: QCHNQBALYZXYSZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3,6-dimethyl-2-pyrazinyl)-N,N-dimethyl-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): -1.4946071
• LogD (pH = 7.4): -0.08086738
• Log P: 1.83845
• 摩尔折射率: 79.8734 cm^3
• 极化性: 30.580914 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: 2.44
• LOG S: -2.19
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4