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

• ChemBase编号: 697442
• 分子式: C15H15Cl2N5O2
• 平均质量: 368.2179
• 单一同位素质量: 367.06028011
• SMILES: N1(c2ncc(cc2Cl)Cl)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C15H15Cl2N5O2/c16-9-5-10(17)14(20-6-9)22-4-1-11(13(23)8-22)21-15(24)12-7-18-2-3-19-12/h2-3,5-7,11,13,23H,1,4,8H2,(H,21,24)/t11-,13-/m1/s1
• InChIKey: SXBKYZKJQRABRR-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80993
• LogD (pH = 7.4): 0.81056535
• Log P: 0.81057376
• 摩尔折射率: 90.1602 cm^3
• 极化性: 34.238724 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3