(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 608674
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: [C@H]1([C@H](CN(C1)Cc1ncc(nc1)C)N(C)C)C1CC1
• Canonical SMILES: Cc1ncc(nc1)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H24N4/c1-11-6-17-13(7-16-11)8-19-9-14(12-4-5-12)15(10-19)18(2)3/h6-7,12,14-15H,4-5,8-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: PGWKLORTQLGPHQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[(5-methyl-2-pyrazinyl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0515687
• LogD (pH = 7.4): -1.8989737
• Log P: 0.4061716
• 摩尔折射率: 76.7057 cm^3
• 极化性: 30.315313 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: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.33
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4