5-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 571694
• 分子式: C13H17N3O5S
• 平均质量: 327.35618
• 单一同位素质量: 327.08889166
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)CO)O)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C13H17N3O5S/c17-7-8-3-4-16(6-12(8)18)22(20,21)9-1-2-10-11(5-9)15-13(19)14-10/h1-2,5,8,12,17-18H,3-4,6-7H2,(H2,14,15,19)/t8-,12+/m1/s1
• InChIKey: UFLKRYNTARICOE-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]sulfonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.393619
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0558944
• LogD (pH = 7.4): -1.0558984
• Log P: -1.0558943
• 摩尔折射率: 81.7511 cm^3
• 极化性: 30.76027 Å^3
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.3
• LOG S: -1.79
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 2