1-[(4,8-dimethoxynaphthalen-1-yl)methyl]azetidine-3-carboxylic acid

• ChemBase编号: 468167
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: N1(CC(C(=O)O)C1)Cc1c2c(c(cc1)OC)cccc2OC
• Canonical SMILES: COc1cccc2c1c(ccc2OC)CN1CC(C1)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-21-14-7-6-11(8-18-9-12(10-18)17(19)20)16-13(14)4-3-5-15(16)22-2/h3-7,12H,8-10H2,1-2H3,(H,19,20)
• InChIKey: XOKANIURCKSJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,8-dimethoxynaphthalen-1-yl)methyl]azetidine-3-carboxylic acid
• IUPAC传统名: 1-[(4,8-dimethoxynaphthalen-1-yl)methyl]azetidine-3-carboxylic acid
• 别名: 1-[(4,8-dimethoxy-1-naphthyl)methyl]azetidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.622482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64352435
• LogD (pH = 7.4): -0.6742684
• Log P: -0.6441008
• 摩尔折射率: 82.8492 cm^3
• 极化性: 33.38024 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.29
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5