{[(3R,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}(ethyl)methylamine

• ChemBase编号: 756561
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: n1c(N2C[C@@H]([C@@H](NS(=O)(=O)N(CC)C)C2)C(C)C)noc1C1CC1
• Canonical SMILES: CCN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1noc(n1)C1CC1)C
• InChI: InChI=1S/C15H27N5O3S/c1-5-19(4)24(21,22)18-13-9-20(8-12(13)10(2)3)15-16-14(23-17-15)11-6-7-11/h10-13,18H,5-9H2,1-4H3/t12-,13+/m1/s1
• InChIKey: JHUNLMCFBHUOBI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}(ethyl)methylamine
• IUPAC传统名: {[(3R,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}(ethyl)methylamine
• 别名: N'-[(3R*,4S*)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-isopropyl-3-pyrrolidinyl]-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.432858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3650762
• LogD (pH = 7.4): 1.3647263
• Log P: 1.3650829
• 摩尔折射率: 93.3325 cm^3
• 极化性: 35.90102 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.05
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5