6-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 627555
• 分子式: C14H18N2O6S
• 平均质量: 342.36752
• 单一同位素质量: 342.08855731
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)CO)O)c1cc2NC(=O)COc2cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C14H18N2O6S/c17-7-9-3-4-16(6-12(9)18)23(20,21)10-1-2-13-11(5-10)15-14(19)8-22-13/h1-2,5,9,12,17-18H,3-4,6-8H2,(H,15,19)/t9-,12+/m1/s1
• InChIKey: XOGGPWXQFRGFAT-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.365798
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4466902
• LogD (pH = 7.4): -1.4467343
• Log P: -1.4466897
• 摩尔折射率: 82.5814 cm^3
• 极化性: 32.16574 Å^3
• 极化表面积: 116.17 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: 6
• 质子供体: 3
• Log P: -1.18
• LOG S: -2.0
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 2