N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 719195
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCO)NC(=O)c1nccnc1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nccnc1
• InChI: InChI=1S/C14H20N4O2/c19-6-5-18-8-11(10-1-2-10)13(9-18)17-14(20)12-7-15-3-4-16-12/h3-4,7,10-11,13,19H,1-2,5-6,8-9H2,(H,17,20)/t11-,13+/m1/s1
• InChIKey: XQIXTDIUHROOLH-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6085615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6183226
• LogD (pH = 7.4): -1.8441902
• Log P: -0.97800255
• 摩尔折射率: 73.9891 cm^3
• 极化性: 28.668419 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5