4-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase编号: 538465
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O4S/c20-12-5-8-19(10-12)24(22,23)13-3-1-11(2-4-13)15(21)18-9-14-16-6-7-17-14/h1-4,6-7,12,20H,5,8-10H2,(H,16,17)(H,18,21)/t12-/m1/s1
• InChIKey: UEIHAPGFKMAFIG-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-(1H-imidazol-2-ylmethyl)benzamide
• 别名: 4-{[(3R)-3-hydroxy-1-pyrrolidinyl]sulfonyl}-N-(1H-imidazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.588514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5950806
• LogD (pH = 7.4): -0.98680866
• Log P: -0.9617855
• 摩尔折射率: 87.7377 cm^3
• 极化性: 34.043995 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.2
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4