{[(3S,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 575064
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncoc2CC)C1)C(C)C)N(C)C
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H26N4O4S/c1-6-13-14(16-9-23-13)15(20)19-7-11(10(2)3)12(8-19)17-24(21,22)18(4)5/h9-12,17H,6-8H2,1-5H3/t11-,12+/m0/s1
• InChIKey: PEGHQKHZAJYZNK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011628046
• LogD (pH = 7.4): -0.0118411165
• Log P: -0.011623807
• 摩尔折射率: 90.6362 cm^3
• 极化性: 35.548096 Å^3
• 极化表面积: 95.75 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: 1
• Log P: -0.58
• LOG S: -2.63
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4