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

• ChemBase编号: 626182
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)CC1CCCC1
• InChI: InChI=1S/C17H24N4O3/c22-15-11-21(16(23)9-12-3-1-2-4-12)8-5-13(15)20-17(24)14-10-18-6-7-19-14/h6-7,10,12-13,15,22H,1-5,8-9,11H2,(H,20,24)/t13-,15-/m1/s1
• InChIKey: FAFGDMASACDPCD-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5809925
• LogD (pH = 7.4): -0.58099186
• Log P: -0.5809915
• 摩尔折射率: 87.343 cm^3
• 极化性: 33.903164 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4