{[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 716330
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2[nH]c3c(c2)cccc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)14-10-22(11-17(14)20-26(24,25)21(3)4)18(23)16-9-13-7-5-6-8-15(13)19-16/h5-9,12,14,17,19-20H,10-11H2,1-4H3/t14-,17+/m0/s1
• InChIKey: GVSRLDRGFHKHGB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(1H-indole-2-carbonyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.63912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95730954
• LogD (pH = 7.4): 0.9570921
• Log P: 0.9573139
• 摩尔折射率: 101.5891 cm^3
• 极化性: 41.05176 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.34
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3