1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azetidine-2-carboxylic acid

• ChemBase编号: 583597
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)N2C(CC2)C(=O)O)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C16H18N2O3/c1-8-6-9(2)13-11(7-8)10(3)14(17-13)15(19)18-5-4-12(18)16(20)21/h6-7,12,17H,4-5H2,1-3H3,(H,20,21)
• InChIKey: XIBOIDUPOUQQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azetidine-2-carboxylic acid
• 别名: 1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9407525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84219766
• LogD (pH = 7.4): -0.7834216
• Log P: 2.40864
• 摩尔折射率: 79.7437 cm^3
• 极化性: 30.809223 Å^3
• 极化表面积: 73.4 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: 2
• Log P: 0.61
• LOG S: -1.81
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2