N-[(3R,4R)-3-hydroxy-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 599743
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C17H23N5O4/c23-14-10-22(16(25)11-21-7-2-1-3-15(21)24)8-4-12(14)20-17(26)13-9-18-5-6-19-13/h5-6,9,12,14,23H,1-4,7-8,10-11H2,(H,20,26)/t12-,14-/m1/s1
• InChIKey: YKNOKSUOAGFQIF-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-oxopiperidin-1-yl)acetyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6485624
• LogD (pH = 7.4): -2.6485624
• Log P: -2.6485622
• 摩尔折射率: 91.3632 cm^3
• 极化性: 35.188225 Å^3
• 极化表面积: 115.73 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: 6
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.78
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 4