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

• ChemBase编号: 413814
• 分子式: C17H30N4O4S
• 平均质量: 386.5095
• 单一同位素质量: 386.19877646
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(no2)CC(C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C17H30N4O4S/c1-11(2)7-13-8-16(25-18-13)17(22)21-9-14(12(3)4)15(10-21)19-26(23,24)20(5)6/h8,11-12,14-15,19H,7,9-10H2,1-6H3/t14-,15+/m0/s1
• InChIKey: YCWLWYSLQHDAFH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.647893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7865861
• LogD (pH = 7.4): 0.7863737
• Log P: 0.78659105
• 摩尔折射率: 100.3126 cm^3
• 极化性: 39.2054 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 0.06
• LOG S: -3.38
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5