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

• ChemBase编号: 527469
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(c3nccnc3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H27N5O2/c1-18(2,3)23-12-13(10-16(23)24)17(25)21-14-4-8-22(9-5-14)15-11-19-6-7-20-15/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,21,25)
• InChIKey: OGYXPJCXIBVIEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.273741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4296626
• LogD (pH = 7.4): -0.4295506
• Log P: -0.42954916
• 摩尔折射率: 95.7143 cm^3
• 极化性: 36.442245 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: -0.06
• LOG S: -2.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4