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

• ChemBase编号: 412008
• 分子式: C14H25N5O4S
• 平均质量: 359.4444
• 单一同位素质量: 359.16272531
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(no1)COC)N(C)C
• Canonical SMILES: COCc1noc(n1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)N(C)C)C1CC1
• InChI: InChI=1S/C14H25N5O4S/c1-18(2)24(20,21)17-12-7-19(6-11(12)10-4-5-10)8-14-15-13(9-22-3)16-23-14/h10-12,17H,4-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: DNHCQPFGCLETCI-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.697368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2248147
• LogD (pH = 7.4): -0.4868277
• Log P: -0.46101576
• 摩尔折射率: 89.5147 cm^3
• 极化性: 35.256798 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.78
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6