1-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 643588
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: N1(C(CCC1)(C)C)Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCCC1(C)C
• InChI: InChI=1S/C21H34N2O3S/c1-21(2)7-4-8-23(21)14-17-5-6-19(20(13-17)25-3)26-16-18(24)15-22-9-11-27-12-10-22/h5-6,13,18,24H,4,7-12,14-16H2,1-3H3
• InChIKey: IOQVFPVGDFBPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9881213
• LogD (pH = 7.4): 0.28655377
• Log P: 2.4517176
• 摩尔折射率: 113.4668 cm^3
• 极化性: 44.57868 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.84
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8