N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 528793
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1CNC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C17H28N4O3/c1-2-21-7-3-4-13(21)11-18-17(23)16-10-15(24-19-16)12-20-8-5-14(22)6-9-20/h10,13-14,22H,2-9,11-12H2,1H3,(H,18,23)/t13-/m1/s1
• InChIKey: YLYGTVMNHABSCT-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.19771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.26013
• LogD (pH = 7.4): -1.2305044
• Log P: -0.1815676
• 摩尔折射率: 93.2265 cm^3
• 极化性: 35.339718 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.41
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6