3-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 432004
• 分子式: C16H19NO2S
• 平均质量: 289.39256
• 单一同位素质量: 289.11364985
• SMILES: s1c(ccc1CN1CC(CC1)(O)CO)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C16H19NO2S/c18-12-16(19)8-9-17(11-16)10-14-6-7-15(20-14)13-4-2-1-3-5-13/h1-7,18-19H,8-12H2
• InChIKey: LXDOULBRZHUFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(5-phenyl-2-thienyl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.54236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1556054
• LogD (pH = 7.4): 0.50104725
• Log P: 1.9632219
• 摩尔折射率: 81.4517 cm^3
• 极化性: 33.022602 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.78
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4