N-benzyl{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}sulfonamide

• ChemBase编号: 611149
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N[C@H]1COC[C@@H]1N1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C15H23N3O3S/c19-22(20,16-10-13-6-2-1-3-7-13)17-14-11-21-12-15(14)18-8-4-5-9-18/h1-3,6-7,14-17H,4-5,8-12H2/t14-,15-/m0/s1
• InChIKey: PQMXVABILMNYSD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}sulfonamide
• 别名: N-benzyl-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.289736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2418039
• LogD (pH = 7.4): 0.26427042
• Log P: 0.505997
• 摩尔折射率: 85.2226 cm^3
• 极化性: 34.510124 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.18
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4