1-[(3-methylthiophen-2-yl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 476160
• 分子式: C16H19NOS
• 平均质量: 273.39316
• 单一同位素质量: 273.11873523
• SMILES: c1(c(ccs1)C)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccsc1CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C16H19NOS/c1-13-7-10-19-15(13)11-17-9-8-16(18,12-17)14-5-3-2-4-6-14/h2-7,10,18H,8-9,11-12H2,1H3
• InChIKey: IEFKKXUTSNLVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[(3-methylthiophen-2-yl)methyl]-3-phenylpyrrolidin-3-ol
• 别名: 1-[(3-methyl-2-thienyl)methyl]-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.670289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15037075
• LogD (pH = 7.4): 1.0939785
• Log P: 3.247287
• 摩尔折射率: 79.8929 cm^3
• 极化性: 30.951258 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.37
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3