N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 767093
• 分子式: C17H21FN2O4S
• 平均质量: 368.4230432
• 单一同位素质量: 368.12060638
• SMILES: S1(=O)(=O)CCC(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O4S/c18-14-3-1-2-12(8-14)10-20-11-15(9-16(20)21)19-17(22)13-4-6-25(23,24)7-5-13/h1-3,8,13,15H,4-7,9-11H2,(H,19,22)
• InChIKey: MOZRFHVSMVSJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.440613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39592662
• LogD (pH = 7.4): -0.3959265
• Log P: -0.39592648
• 摩尔折射率: 90.3976 cm^3
• 极化性: 35.502483 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.48
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4