3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 775273
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N[C@H]1CN(C[C@@H]1OCC)C
• InChI: InChI=1S/C17H28N4O4S/c1-4-10-18-26(23,24)14-8-6-13(7-9-14)19-17(22)20-15-11-21(3)12-16(15)25-5-2/h6-9,15-16,18H,4-5,10-12H2,1-3H3,(H2,19,20,22)/t15-,16-/m0/s1
• InChIKey: RKNXFJWDGUBFIE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-[({[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.197492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0797606
• LogD (pH = 7.4): 0.6204687
• Log P: 1.0866101
• 摩尔折射率: 102.0042 cm^3
• 极化性: 39.725105 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7