{[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 597108
• 分子式: C15H29N5O4S
• 平均质量: 375.48686
• 单一同位素质量: 375.19402543
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc(no1)CCOC)C(C)C)N(C)C
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H29N5O4S/c1-11(2)12-8-20(9-13(12)18-25(21,22)19(3)4)10-15-16-14(17-24-15)6-7-23-5/h11-13,18H,6-10H2,1-5H3/t12-,13+/m0/s1
• InChIKey: PASYJGXPMDKEQV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.701605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7296367
• LogD (pH = 7.4): 0.16059545
• Log P: 0.20019889
• 摩尔折射率: 96.0163 cm^3
• 极化性: 37.721565 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.48
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7