{[(3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 405304
• 分子式: C17H33N5O2S
• 平均质量: 371.54122
• 单一同位素质量: 371.23549632
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(n(nc2C)CC)C)C1)C(C)C)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C17H33N5O2S/c1-8-22-14(5)16(13(4)18-22)10-21-9-15(12(2)3)17(11-21)19-25(23,24)20(6)7/h12,15,17,19H,8-11H2,1-7H3/t15-,17+/m0/s1
• InChIKey: YBGVXICFBQMFGM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.708557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7315874
• LogD (pH = 7.4): 0.026857913
• Log P: 0.6975546
• 摩尔折射率: 113.6892 cm^3
• 极化性: 40.31967 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.0
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5