1-(3-methanesulfonamidophenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 515432
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H24N4O4S/c1-25(22,23)19-13-6-4-5-12(9-13)17-16(21)18-14-10-24-11-15(14)20-7-2-3-8-20/h4-6,9,14-15,19H,2-3,7-8,10-11H2,1H3,(H2,17,18,21)/t14-,15-/m0/s1
• InChIKey: WBLWIXBALBECNG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonamidophenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(3-methanesulfonamidophenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-{3-[({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.496473
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6608992
• LogD (pH = 7.4): -0.9005191
• Log P: -0.34878802
• 摩尔折射率: 95.1526 cm^3
• 极化性: 37.208004 Å^3
• 极化表面积: 99.77 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: 1.63
• LOG S: -3.28
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4