diethyl({[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 346986
• 分子式: C14H25N3O2S2
• 平均质量: 331.4972
• 单一同位素质量: 331.13881906
• SMILES: S(=O)(=O)(NCC1CN(Cc2sccc2)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)Cc1cccs1)CC
• InChI: InChI=1S/C14H25N3O2S2/c1-3-17(4-2)21(18,19)15-10-13-7-8-16(11-13)12-14-6-5-9-20-14/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3
• InChIKey: QHGYJOJZTSWYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: diethyl({[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)amine
• 别名: N,N-diethyl-N'-{[1-(2-thienylmethyl)pyrrolidin-3-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.077068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5891658
• LogD (pH = 7.4): 0.18311572
• Log P: 1.1150897
• 摩尔折射率: 88.1007 cm^3
• 极化性: 35.04546 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6