{[(3R,4S)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 745193
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N[C@H]1CN(c2nc(ccn2)OC)C[C@@H]1CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)c1nccc(n1)OC
• InChI: InChI=1S/C14H25N5O3S/c1-5-6-11-9-19(14-15-8-7-13(16-14)22-4)10-12(11)17-23(20,21)18(2)3/h7-8,11-12,17H,5-6,9-10H2,1-4H3/t11-,12-/m0/s1
• InChIKey: PRBUQBFBASFYJA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-1-(4-methoxypyrimidin-2-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-1-(4-methoxy-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.699873
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0501626
• LogD (pH = 7.4): 1.0973791
• Log P: 1.0982137
• 摩尔折射率: 89.6213 cm^3
• 极化性: 34.94334 Å^3
• 极化表面积: 87.66 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: 2.16
• LOG S: -3.55
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5