5-oxo-N-[2-(propane-2-sulfonyl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 646400
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)C(C)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-12(2)24(22,23)7-6-18-16(21)14-8-15(20)19(11-14)10-13-4-3-5-17-9-13/h3-5,9,12,14H,6-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: MIYDGSCZKLADOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(propane-2-sulfonyl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(propane-2-sulfonyl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(isopropylsulfonyl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.047868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3685675
• LogD (pH = 7.4): -1.2973028
• Log P: -1.2962931
• 摩尔折射率: 89.4839 cm^3
• 极化性: 35.613644 Å^3
• 极化表面积: 96.44 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: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -0.41
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 7