3-[(dimethylamino)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 452955
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: s1c(ccc1CC(C)C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C16H28N2OS/c1-13(2)9-14-5-6-15(20-14)10-18-8-7-16(19,12-18)11-17(3)4/h5-6,13,19H,7-12H2,1-4H3
• InChIKey: WLJHRBFTBTWTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-isobutyl-2-thienyl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2558846
• LogD (pH = 7.4): 0.43149942
• Log P: 2.8500543
• 摩尔折射率: 86.9881 cm^3
• 极化性: 33.93873 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.58
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6