1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 727348
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: N1(C(=O)Cc2nccnc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1nccnc1
• InChI: InChI=1S/C13H18N4O/c14-12-8-17(7-11(12)9-1-2-9)13(18)5-10-6-15-3-4-16-10/h3-4,6,9,11-12H,1-2,5,7-8,14H2/t11-,12+/m1/s1
• InChIKey: XYMRDXBUZANPKA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(pyrazin-2-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-(pyrazin-2-ylacetyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8787076
• LogD (pH = 7.4): -2.8744917
• Log P: -0.8996874
• 摩尔折射率: 66.5756 cm^3
• 极化性: 26.390247 Å^3
• 极化表面积: 72.11 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: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.47
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3