6-[(3R,4S)-3-(3-ethoxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 845804
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(c2nc(C(=O)N)cnc2)C[C@@H]([C@H](C1)NC(=O)CCOCC)C(C)C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H27N5O3/c1-4-25-6-5-16(23)21-14-10-22(9-12(14)11(2)3)15-8-19-7-13(20-15)17(18)24/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H2,18,24)(H,21,23)/t12-,14+/m1/s1
• InChIKey: ZLBHYLUQQDUBGU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(3-ethoxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(3R,4S)-3-(3-ethoxypropanamido)-4-isopropylpyrrolidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-{(3R*,4S*)-3-[(3-ethoxypropanoyl)amino]-4-isopropyl-1-pyrrolidinyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.190212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07756721
• LogD (pH = 7.4): 0.0775687
• Log P: 0.0775681
• 摩尔折射率: 94.6203 cm^3
• 极化性: 35.84631 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 8