3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 454876
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H20N4O4S/c1-12-8-19-14(9-18-12)10-20-17(23)13-3-2-4-16(7-13)26(24,25)21-6-5-15(22)11-21/h2-4,7-9,15,22H,5-6,10-11H2,1H3,(H,20,23)/t15-/m1/s1
• InChIKey: DIMCVMORCOTDCK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.765708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1389999
• LogD (pH = 7.4): -1.1389852
• Log P: -1.1389848
• 摩尔折射率: 95.2114 cm^3
• 极化性: 37.180126 Å^3
• 极化表面积: 112.49 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: -0.56
• LOG S: -2.78
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4