N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 745016
• 分子式: C11H18N4O3
• 平均质量: 254.28562
• 单一同位素质量: 254.13789046
• SMILES: c1(nonc1C)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C11H18N4O3/c1-7-10(14-18-13-7)4-11(17)12-8-3-9(6-16)15(2)5-8/h8-9,16H,3-6H2,1-2H3,(H,12,17)/t8-,9+/m1/s1
• InChIKey: TWHNDRAQNWGHKE-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.588548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.891147
• LogD (pH = 7.4): -2.1427107
• Log P: -1.5296953
• 摩尔折射率: 65.2228 cm^3
• 极化性: 24.669802 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.16
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4