1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 669152
• 分子式: C13H19NOS
• 平均质量: 237.36106
• 单一同位素质量: 237.11873523
• SMILES: c1(c2c(sc1)CCCC2)CN1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)Cc1csc2c1CCCC2
• InChI: InChI=1S/C13H19NOS/c15-11-5-6-14(8-11)7-10-9-16-13-4-2-1-3-12(10)13/h9,11,15H,1-8H2
• InChIKey: TXWJJMPDEUJYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5678687
• LogD (pH = 7.4): 1.0968595
• Log P: 2.537878
• 摩尔折射率: 67.9857 cm^3
• 极化性: 26.071129 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.11
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2