1-(2-methyl-5-sulfamoylphenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 459243
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1cc(NC(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H24N4O4S/c1-11-4-5-12(25(17,22)23)8-13(11)18-16(21)19-14-9-24-10-15(14)20-6-2-3-7-20/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3,(H2,17,22,23)(H2,18,19,21)/t14-,15-/m0/s1
• InChIKey: WTBYFZINVGTCPD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-sulfamoylphenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(2-methyl-5-sulfamoylphenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: 4-methyl-3-[({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.317735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8995974
• LogD (pH = 7.4): -0.13851187
• Log P: 0.54601455
• 摩尔折射率: 95.6685 cm^3
• 极化性: 37.10397 Å^3
• 极化表面积: 113.76 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: 0.68
• LOG S: -2.47
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4