1-[4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 520593
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(scc(c1)CN1CC(CC1)(CN(C)C)O)C(=O)C
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C14H22N2O2S/c1-11(17)13-6-12(8-19-13)7-16-5-4-14(18,10-16)9-15(2)3/h6,8,18H,4-5,7,9-10H2,1-3H3
• InChIKey: XOWYACXFTLVBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 13.952214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8848927
• LogD (pH = 7.4): -0.7658674
• Log P: 0.58568454
• 摩尔折射率: 78.661 cm^3
• 极化性: 30.40948 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5