N-(2-hydroxyethyl)-N-methyl-4-{octahydropyrrolo[1,2-a]piperazine-2-sulfonyl}benzamide

• ChemBase编号: 701600
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCC2)c1ccc(C(=O)N(CCO)C)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(11-12-21)17(22)14-4-6-16(7-5-14)25(23,24)20-10-9-19-8-2-3-15(19)13-20/h4-7,15,21H,2-3,8-13H2,1H3
• InChIKey: LIONLXHTTOZJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-4-{octahydropyrrolo[1,2-a]piperazine-2-sulfonyl}benzamide
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-sulfonyl}-N-(2-hydroxyethyl)-N-methylbenzamide
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylsulfonyl)-N-(2-hydroxyethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2161276
• LogD (pH = 7.4): -0.5162433
• Log P: -0.052796755
• 摩尔折射率: 96.4347 cm^3
• 极化性: 37.587223 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4