N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrimidin-2-yloxy)benzamide

• ChemBase编号: 840406
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(Oc3ncccn3)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C17H20N4O3/c1-21-10-13(9-14(21)11-22)20-16(23)12-4-2-5-15(8-12)24-17-18-6-3-7-19-17/h2-8,13-14,22H,9-11H2,1H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: ONTFIWQQCAEYGY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrimidin-2-yloxy)benzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrimidin-2-yloxy)benzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrimidin-2-yloxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.441572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6623948
• LogD (pH = 7.4): 0.07410353
• Log P: 0.63963646
• 摩尔折射率: 89.4324 cm^3
• 极化性: 34.192356 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.2
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5