(3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 791238
• 分子式: C15H21NO6S
• 平均质量: 343.39534
• 单一同位素质量: 343.1089584
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)CO)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H21NO6S/c17-10-11-4-5-16(9-13(11)18)23(19,20)12-2-3-14-15(8-12)22-7-1-6-21-14/h2-3,8,11,13,17-18H,1,4-7,9-10H2/t11-,13+/m1/s1
• InChIKey: GVTHRKGWTZTOBN-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4065075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6549656
• LogD (pH = 7.4): -0.6549656
• Log P: -0.6549656
• 摩尔折射率: 83.6371 cm^3
• 极化性: 33.42876 Å^3
• 极化表面积: 96.3 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: 2
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 2