1-(1-methyl-1H-indole-6-carbonyl)azetidine-2-carboxylic acid

• ChemBase编号: 699965
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C14H14N2O3/c1-15-6-4-9-2-3-10(8-12(9)15)13(17)16-7-5-11(16)14(18)19/h2-4,6,8,11H,5,7H2,1H3,(H,18,19)
• InChIKey: WHZSXKUZHHGRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-6-carbonyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(1-methylindole-6-carbonyl)azetidine-2-carboxylic acid
• 别名: 1-[(1-methyl-1H-indol-6-yl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8738093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45890006
• LogD (pH = 7.4): -2.0548756
• Log P: 1.1720507
• 摩尔折射率: 69.6393 cm^3
• 极化性: 27.276644 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.39
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2