N-[(3S,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 330718
• 分子式: C12H22N4O2S2
• 平均质量: 318.45868
• 单一同位素质量: 318.11841796
• SMILES: c1(N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)sc(nn1)CC
• Canonical SMILES: CCc1nnc(s1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C12H22N4O2S2/c1-5-11-13-14-12(19-11)16-6-9(8(2)3)10(7-16)15-20(4,17)18/h8-10,15H,5-7H2,1-4H3/t9-,10+/m0/s1
• InChIKey: PFQYDQNTCKDOCU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.328139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0401767
• LogD (pH = 7.4): 1.0397472
• Log P: 1.0402012
• 摩尔折射率: 81.4859 cm^3
• 极化性: 31.389328 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.15
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4