(3R,4S)-N,N-dimethyl-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 823734
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: N1(c2nccnc2C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)c1nccnc1C)C
• InChI: InChI=1S/C14H24N4/c1-10(2)12-8-18(9-13(12)17(4)5)14-11(3)15-6-7-16-14/h6-7,10,12-13H,8-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: MNXZVQTWXQJKTC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-N,N-dimethyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7883664
• LogD (pH = 7.4): -0.3845373
• Log P: 1.5495303
• 摩尔折射率: 75.2295 cm^3
• 极化性: 28.8147 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.53
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3