dimethyl({[(3S,4R)-1-(6-methylpyridine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 607940
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2nc(ccc2)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-11(2)13-9-20(10-15(13)18-24(22,23)19(4)5)16(21)14-8-6-7-12(3)17-14/h6-8,11,13,15,18H,9-10H2,1-5H3/t13-,15+/m0/s1
• InChIKey: FCUJMCZAKLTQGC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-(6-methylpyridine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(6-methyl-2-pyridinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23800738
• LogD (pH = 7.4): 0.23788042
• Log P: 0.23809883
• 摩尔折射率: 92.6877 cm^3
• 极化性: 36.75446 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.18
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3