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

• ChemBase编号: 655800
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(c1cc(NC(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)c(cc1)C)N
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1C)S(=O)(=O)N)C(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-10(2)20-8-14(15(9-20)24-4)19-16(21)18-13-7-12(25(17,22)23)6-5-11(13)3/h5-7,10,14-15H,8-9H2,1-4H3,(H2,17,22,23)(H2,18,19,21)/t14-,15-/m0/s1
• InChIKey: YNMZZYUTTFIURK-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7315389
• LogD (pH = 7.4): 0.042135738
• Log P: 0.9136001
• 摩尔折射率: 97.2949 cm^3
• 极化性: 37.81906 Å^3
• 极化表面积: 113.76 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: 0.06
• LOG S: -3.26
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5