3-{[(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 575949
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: s1c(ccc1C)CN(CC1(CCNC1)O)CCOC
• Canonical SMILES: COCCN(CC1(O)CNCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C14H24N2O2S/c1-12-3-4-13(19-12)9-16(7-8-18-2)11-14(17)5-6-15-10-14/h3-4,15,17H,5-11H2,1-2H3
• InChIKey: GPNVOLGOMSEJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}pyrrolidin-3-ol
• 别名: 3-({(2-methoxyethyl)[(5-methyl-2-thienyl)methyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.015492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9758644
• LogD (pH = 7.4): -2.0500078
• Log P: 1.2438744
• 摩尔折射率: 79.0633 cm^3
• 极化性: 30.952427 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -0.42
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7