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

• ChemBase编号: 552135
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N(CCNC(=O)C1CN(C(=O)C1)Cc1cnccc1)C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N4O4S/c1-18(24(2,22)23)7-6-17-15(21)13-8-14(20)19(11-13)10-12-4-3-5-16-9-12/h3-5,9,13H,6-8,10-11H2,1-2H3,(H,17,21)
• InChIKey: LWJLSDMEWIUPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.007881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3854437
• LogD (pH = 7.4): -2.3141792
• Log P: -2.3131695
• 摩尔折射率: 88.3064 cm^3
• 极化性: 34.941357 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -0.34
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6