4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-(oxan-4-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 730325
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(NCC1CCOCC1)c1ccc(C(=O)N2C[C@@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c20-15-5-8-19(12-15)17(21)14-1-3-16(4-2-14)25(22,23)18-11-13-6-9-24-10-7-13/h1-4,13,15,18,20H,5-12H2/t15-/m1/s1
• InChIKey: TZPVKJSUXYCUBE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-(oxan-4-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
• 别名: 4-{[(3R)-3-hydroxy-1-pyrrolidinyl]carbonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.890481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21918394
• LogD (pH = 7.4): -0.22040969
• Log P: -0.21916823
• 摩尔折射率: 94.1368 cm^3
• 极化性: 36.78767 Å^3
• 极化表面积: 95.94 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: -1.06
• LOG S: -2.29
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4