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

• ChemBase编号: 483197
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(n2nccc2)ccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H29N5O2S/c1-15(2)18-13-23(14-19(18)21-27(25,26)22(3)4)12-16-7-5-8-17(11-16)24-10-6-9-20-24/h5-11,15,18-19,21H,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: KCBRUOKLRXOJPL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.714024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0122353
• LogD (pH = 7.4): 0.7599487
• Log P: 1.6677736
• 摩尔折射率: 108.6577 cm^3
• 极化性: 43.449257 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: 1.79
• LOG S: -2.58
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5