N-[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 388200
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O5/c23-14-9-22(18(25)11-1-2-15-16(7-11)27-10-26-15)6-3-12(14)21-17(24)13-8-19-4-5-20-13/h1-2,4-5,7-8,12,14,23H,3,6,9-10H2,(H,21,24)/t12-,14-/m1/s1
• InChIKey: MANRKFLFVIGUBQ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500278
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.96111906
• LogD (pH = 7.4): -0.961119
• Log P: -0.96111864
• 摩尔折射率: 92.6041 cm^3
• 极化性: 35.502186 Å^3
• 极化表面积: 113.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.87
• 极化表面积: 113.88 Å^2
• 可自由旋转的化学键: 3