dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 771410
• 分子式: C12H22N6O3S
• 平均质量: 330.40648
• 单一同位素质量: 330.14740959
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncn[nH]2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C12H22N6O3S/c1-8(2)9-5-18(12(19)11-13-7-14-15-11)6-10(9)16-22(20,21)17(3)4/h7-10,16H,5-6H2,1-4H3,(H,13,14,15)/t9-,10+/m0/s1
• InChIKey: MFTYONULVRVAFN-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 6.163829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1491846
• LogD (pH = 7.4): -2.1744897
• Log P: -1.06624
• 摩尔折射率: 82.9638 cm^3
• 极化性: 31.924911 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.66
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3