(3R,4S)-4-cyclopropyl-1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 829807
• 分子式: C13H20N4
• 平均质量: 232.3247
• 单一同位素质量: 232.16879666
• SMILES: N1(c2nc(cnc2C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1cnc(c(n1)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C13H20N4/c1-8-5-15-9(2)13(16-8)17-6-11(10-3-4-10)12(14)7-17/h5,10-12H,3-4,6-7,14H2,1-2H3/t11-,12+/m1/s1
• InChIKey: FSORRIFUMZORGS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(3,6-dimethyl-2-pyrazinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6117518
• LogD (pH = 7.4): -1.9581288
• Log P: 0.40154615
• 摩尔折射率: 67.9495 cm^3
• 极化性: 26.163483 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -0.91
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2