2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 634197
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N[C@@H]3C[C@H](N(C3)C)CO)cccc2)CC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H25N3O4S/c1-19-11-13(10-14(19)12-21)18-17(22)15-4-2-3-5-16(15)20-6-8-25(23,24)9-7-20/h2-5,13-14,21H,6-12H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: PPPKDJNDUFEYPI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 2-(1,1-dioxidothiomorpholin-4-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.92677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.197841
• LogD (pH = 7.4): -1.4514672
• Log P: -0.8475257
• 摩尔折射率: 96.6117 cm^3
• 极化性: 37.629223 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.97
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4