3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-[3-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 326273
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(c1cc(NC(=O)N[C@@H]2C[C@H](N(C2)C)CO)ccc1)NC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C14H22N4O4S/c1-15-23(21,22)13-5-3-4-10(7-13)16-14(20)17-11-6-12(9-19)18(2)8-11/h3-5,7,11-12,15,19H,6,8-9H2,1-2H3,(H2,16,17,20)/t11-,12+/m1/s1
• InChIKey: QPHZGKBYHAVVDV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-[3-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-[3-(methylsulfamoyl)phenyl]urea
• 别名: 3-[({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.036688
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.1827385
• LogD (pH = 7.4): -1.4214954
• Log P: -0.732695
• 摩尔折射率: 88.0972 cm^3
• 极化性: 34.16125 Å^3
• 极化表面积: 110.77 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: 4
• Log P: -0.32
• LOG S: -2.73
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4