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

• ChemBase编号: 645248
• 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)c2cc3[nH]ccc3cc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)15-10-22(11-17(15)20-26(24,25)21(3)4)18(23)14-6-5-13-7-8-19-16(13)9-14/h5-9,12,15,17,19-20H,10-11H2,1-4H3/t15-,17+/m0/s1
• InChIKey: RHNCHSZFRFGPGR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.64847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0373085
• LogD (pH = 7.4): 1.0370957
• Log P: 1.0373127
• 摩尔折射率: 101.7116 cm^3
• 极化性: 41.047073 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: 0.45
• LOG S: -2.34
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3