3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 518112
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-11-15-4-2-8-21(15)26(24,25)16-5-1-3-13(9-16)17(23)19-10-14-6-7-18-12-20-14/h1,3,5-7,9,12,15,22H,2,4,8,10-11H2,(H,19,23)/t15-/m1/s1
• InChIKey: QYOMRPZEEJHWJW-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.786236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24118084
• LogD (pH = 7.4): -0.2411582
• Log P: -0.24115776
• 摩尔折射率: 96.2426 cm^3
• 极化性: 37.256157 Å^3
• 极化表面积: 112.49 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: -0.54
• LOG S: -2.79
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5