{3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 843369
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H21NO4S/c21-11-15-3-1-2-13(9-15)8-14-4-5-20(10-14)19(22)18-17-16(12-25-18)23-6-7-24-17/h1-3,9,12,14,21H,4-8,10-11H2
• InChIKey: VQNBRVNFBGBYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (3-{[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2790453
• LogD (pH = 7.4): 2.2790453
• Log P: 2.2790453
• 摩尔折射率: 96.3016 cm^3
• 极化性: 36.691673 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4