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

• ChemBase编号: 516513
• 分子式: C13H22N4O3S2
• 平均质量: 346.46878
• 单一同位素质量: 346.11333258
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C13H22N4O3S2/c1-5-10-12(21-16-14-10)13(18)17-6-9(8(2)3)11(7-17)15-22(4,19)20/h8-9,11,15H,5-7H2,1-4H3/t9-,11+/m0/s1
• InChIKey: NVUDEKLMTBWMAA-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50033104
• LogD (pH = 7.4): 0.49995106
• Log P: 0.5003361
• 摩尔折射率: 85.3575 cm^3
• 极化性: 33.182556 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.29
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4