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

• ChemBase编号: 430790
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1noc(c1)C1CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C16H26N4O3S/c1-19(2)24(21,22)18-15-10-20(9-14(15)11-3-4-11)8-13-7-16(23-17-13)12-5-6-12/h7,11-12,14-15,18H,3-6,8-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HBSPLDSWKQBTKS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.698152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89439553
• LogD (pH = 7.4): 0.13033839
• Log P: 0.18757713
• 摩尔折射率: 91.7567 cm^3
• 极化性: 36.39842 Å^3
• 极化表面积: 78.68 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: 0.3
• LOG S: -2.34
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5