2-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 774391
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-2-8-19-9-7-18-16(19)12-20-11-14-6-4-3-5-13(14)10-15(20)17(21)22/h3-7,9,15H,2,8,10-12H2,1H3,(H,21,22)
• InChIKey: MRBVAYOBQGVQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[(1-propylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5467125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.029528365
• LogD (pH = 7.4): -0.18196614
• Log P: 0.07960303
• 摩尔折射率: 84.8039 cm^3
• 极化性: 32.688477 Å^3
• 极化表面积: 58.36 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: 2.83
• LOG S: -5.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5