N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methanesulfonylbenzamide

• ChemBase编号: 700786
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(CCNC2)O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)NCC1(O)CNCC1
• InChI: InChI=1S/C13H18N2O4S/c1-20(18,19)11-4-2-3-10(7-11)12(16)15-9-13(17)5-6-14-8-13/h2-4,7,14,17H,5-6,8-9H2,1H3,(H,15,16)
• InChIKey: TZPBSJIFNBOQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methanesulfonylbenzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methanesulfonylbenzamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-(methylsulfonyl)benzamide

理论计算性质

JChem

• Log P: -1.2946641
• 摩尔折射率: 75.5096 cm^3
• 极化性: 29.823261 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.707455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5229926
• LogD (pH = 7.4): -3.987589

Provided by Chembridge

• Log P: -1.57
• LOG S: -1.34
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3