2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase编号: 538376
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)NC[C@H]3NC[C@H](C3)F)cccc2)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H22FN3O3S/c17-12-9-13(18-10-12)11-19-16(21)14-3-1-2-4-15(14)20-5-7-24(22,23)8-6-20/h1-4,12-13,18H,5-11H2,(H,19,21)/t12-,13-/m0/s1
• InChIKey: FASXWCPQZZSUGP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• 别名: 2-(1,1-dioxidothiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.292799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3427916
• LogD (pH = 7.4): -1.8230339
• Log P: -0.3394819
• 摩尔折射率: 89.6249 cm^3
• 极化性: 34.899513 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -1.51
• LOG S: -1.81
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4