(3S,4R)-4-(hydroxymethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-ol

• ChemBase编号: 532938
• 分子式: C13H17NO5S
• 平均质量: 299.34278
• 单一同位素质量: 299.08274365
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C13H17NO5S/c15-6-8-1-2-14(5-9(8)16)13(17)12-11-10(7-20-12)18-3-4-19-11/h7-9,15-16H,1-6H2/t8-,9-/m1/s1
• InChIKey: FAQOKAQMSCJPPG-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-ol
• 别名: (3S*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5574344
• LogD (pH = 7.4): -0.55743444
• Log P: -0.5574344
• 摩尔折射率: 72.5821 cm^3
• 极化性: 27.86904 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 0.04
• LOG S: -1.42
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2