2-(1,3-thiazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 570106
• 分子式: C14H14N2O2S
• 平均质量: 274.33816
• 单一同位素质量: 274.0775987
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1ncsc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cscn1
• InChI: InChI=1S/C14H14N2O2S/c17-14(18)13-5-10-3-1-2-4-11(10)6-16(13)7-12-8-19-9-15-12/h1-4,8-9,13H,5-7H2,(H,17,18)
• InChIKey: NJZKXTLGHVEDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-thiazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-(1,3-thiazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5550579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4565344
• LogD (pH = 7.4): -0.7969469
• Log P: -0.44972283
• 摩尔折射率: 73.039 cm^3
• 极化性: 28.222082 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.36
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3