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

• ChemBase编号: 562548
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(cnc2C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1nc(C)cnc1C)C
• InChI: InChI=1S/C15H27N5O2S/c1-10(2)13-8-20(15-12(4)16-7-11(3)17-15)9-14(13)18-23(21,22)19(5)6/h7,10,13-14,18H,8-9H2,1-6H3/t13-,14+/m0/s1
• InChIKey: PDAONUAYBIAKAS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(3,6-dimethyl-2-pyrazinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.622303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16987912
• LogD (pH = 7.4): 0.17021744
• Log P: 0.17045522
• 摩尔折射率: 91.3646 cm^3
• 极化性: 35.91517 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3