{[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 536205
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](NS(=O)(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H27N5O3S/c1-10(2)12-8-21(9-14(12)19-25(23,24)20(3)4)16(22)15-11-6-5-7-13(11)17-18-15/h10,12,14,19H,5-9H2,1-4H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: AJSWWJNVWVYDOR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.647813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40035614
• LogD (pH = 7.4): 0.4001468
• Log P: 0.40036428
• 摩尔折射率: 96.8532 cm^3
• 极化性: 37.377697 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.46
• LOG S: -2.81
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3