ethyl({[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]sulfamoyl})methylamine

• ChemBase编号: 563748
• 分子式: C13H29N3O3S
• 平均质量: 307.45266
• 单一同位素质量: 307.1929628
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCOC)CCC)N(CC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(CC)C)CCOC
• InChI: InChI=1S/C13H29N3O3S/c1-5-7-12-10-16(8-9-19-4)11-13(12)14-20(17,18)15(3)6-2/h12-14H,5-11H2,1-4H3/t12-,13-/m0/s1
• InChIKey: NJULEIXURCNPQU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]sulfamoyl})methylamine
• IUPAC传统名: ethyl({[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]sulfamoyl})methylamine
• 别名: N-ethyl-N'-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.665634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0523272
• LogD (pH = 7.4): -0.30237806
• Log P: 0.324864
• 摩尔折射率: 81.5279 cm^3
• 极化性: 33.019466 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7