(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 409517
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1cnc(c(n1)C)C
• InChI: InChI=1S/C15H26N4/c1-6-7-13-9-19(10-14(13)18(4)5)15-8-16-11(2)12(3)17-15/h8,13-14H,6-7,9-10H2,1-5H3/t13-,14-/m0/s1
• InChIKey: OXKBNYISLYATCK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(5,6-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): -1.495825
• LogD (pH = 7.4): -0.08459551
• Log P: 1.83845
• 摩尔折射率: 79.8734 cm^3
• 极化性: 30.580418 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