3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1H-imidazol-1-yl)ethyl]benzamide

• ChemBase编号: 585175
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NCCn2cncc2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H22N4O4S/c22-12-15-4-2-8-21(15)26(24,25)16-5-1-3-14(11-16)17(23)19-7-10-20-9-6-18-13-20/h1,3,5-6,9,11,13,15,22H,2,4,7-8,10,12H2,(H,19,23)/t15-/m0/s1
• InChIKey: NOHUTFMZLPQQFN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1H-imidazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-[2-(imidazol-1-yl)ethyl]benzamide
• 别名: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.953976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74838823
• LogD (pH = 7.4): -0.2840518
• Log P: -0.21666548
• 摩尔折射率: 97.4284 cm^3
• 极化性: 37.701378 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6