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

• ChemBase编号: 777067
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(no1)C1CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C15H25N5O3S/c1-19(2)24(21,22)18-13-8-20(7-12(13)10-3-4-10)9-14-16-15(17-23-14)11-5-6-11/h10-13,18H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: VUMCSZRUPYEGEQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.697396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37058857
• LogD (pH = 7.4): 0.45101994
• Log P: 0.48375118
• 摩尔折射率: 90.4605 cm^3
• 极化性: 35.561672 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.87
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5