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

• ChemBase编号: 547417
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2noc(c2)C(C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C16H28N4O4S/c1-10(2)12-8-20(9-14(12)18-25(22,23)19(5)6)16(21)13-7-15(11(3)4)24-17-13/h7,10-12,14,18H,8-9H2,1-6H3/t12-,14+/m0/s1
• InChIKey: LFWBDDQPPACSNT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-pyrrolidinyl}-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): 0.77599883
• LogD (pH = 7.4): 0.77578574
• Log P: 0.77600306
• 摩尔折射率: 95.8404 cm^3
• 极化性: 37.37828 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: -0.28
• LOG S: -2.99
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4