2-{[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}acetic acid

• ChemBase编号: 605840
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: c1(c(ccs1)C)CN(CC(=O)O)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)CC(=O)O)C
• InChI: InChI=1S/C12H20N2O2S/c1-10-4-7-17-11(10)8-14(9-12(15)16)6-5-13(2)3/h4,7H,5-6,8-9H2,1-3H3,(H,15,16)
• InChIKey: OYLAJKXJUJCPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}acetic acid
• IUPAC传统名: {[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}acetic acid
• 别名: {[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 5.165218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0149525
• LogD (pH = 7.4): -0.8820977
• Log P: -0.88148654
• 摩尔折射率: 70.6355 cm^3
• 极化性: 27.202293 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7