1-(5-methanesulfonamido-2-methylphenyl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 416521
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)c(cc1)C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1C)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-11(2)21-9-15(16(10-21)25-4)19-17(22)18-14-8-13(7-6-12(14)3)20-26(5,23)24/h6-8,11,15-16,20H,9-10H2,1-5H3,(H2,18,19,22)/t15-,16-/m0/s1
• InChIKey: PFPPRLJKSJIQJR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-{3-[({[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}carbonyl)amino]-4-methylphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.033486
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9839988
• LogD (pH = 7.4): -0.21098432
• Log P: 0.57815635
• 摩尔折射率: 101.8202 cm^3
• 极化性: 39.681774 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5