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

• ChemBase编号: 497446
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: N1(C(=O)Cc2cc3c(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)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O5/c24-15-10-23(6-3-13(15)22-19(26)14-9-20-4-5-21-14)18(25)8-12-1-2-16-17(7-12)28-11-27-16/h1-2,4-5,7,9,13,15,24H,3,6,8,10-11H2,(H,22,26)/t13-,15-/m1/s1
• InChIKey: WCWOYTKSEZDEKM-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500401
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9809536
• LogD (pH = 7.4): -0.9809536
• Log P: -0.9809533
• 摩尔折射率: 96.6555 cm^3
• 极化性: 37.532764 Å^3
• 极化表面积: 113.88 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: 7
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.21
• 极化表面积: 113.88 Å^2
• 可自由旋转的化学键: 4