3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 369681
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2C[C@@H](O[C@@H](C2)C)C)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C17H22N4O4S/c1-12-10-21(11-13(2)25-12)17(22)14-4-3-5-16(8-14)26(23,24)19-9-15-6-7-18-20-15/h3-8,12-13,19H,9-11H2,1-2H3,(H,18,20)/t12-,13+
• InChIKey: KMGASUIPFDAZGU-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8256499
• LogD (pH = 7.4): 0.8243964
• Log P: 0.82572365
• 摩尔折射率: 97.6743 cm^3
• 极化性: 37.762978 Å^3
• 极化表面积: 104.39 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: 2
• Log P: -0.09
• LOG S: -3.19
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4