1-cyclopropyl-5-oxo-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 751682
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(c3nccnc3)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H23N5O2/c23-16-9-12(11-22(16)14-1-2-14)17(24)20-13-3-7-21(8-4-13)15-10-18-5-6-19-15/h5-6,10,12-14H,1-4,7-9,11H2,(H,20,24)
• InChIKey: UPEZUMYBNOYQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-[1-(2-pyrazinyl)-4-piperidinyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.123191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0180577
• LogD (pH = 7.4): -1.0179456
• Log P: -1.0179442
• 摩尔折射率: 89.1199 cm^3
• 极化性: 33.889206 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.92
• LOG S: -2.13
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4