1-cyclopentyl-N-[2-(N-methylmethanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 363858
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: S(=O)(=O)(N(CCNC(=O)C1CN(C(=O)C1)C1CCCC1)C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H25N3O4S/c1-16(22(2,20)21)8-7-15-14(19)11-9-13(18)17(10-11)12-5-3-4-6-12/h11-12H,3-10H2,1-2H3,(H,15,19)
• InChIKey: KMHDDZMXMMVVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(N-methylmethanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(N-methylmethanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.335137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4652684
• LogD (pH = 7.4): -1.4652683
• Log P: -1.4652683
• 摩尔折射率: 82.2639 cm^3
• 极化性: 32.891563 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.6
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5