4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 827322
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c12c(c(C(=O)N3CC(C(=O)O)NCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C16H18N4O4/c1-8-13-10(6-11(9-2-3-9)18-14(13)24-19-8)15(21)20-5-4-17-12(7-20)16(22)23/h6,9,12,17H,2-5,7H2,1H3,(H,22,23)
• InChIKey: KKKGSEMXEMXMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid
• 别名: 4-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6621797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.452241
• LogD (pH = 7.4): -2.5707223
• Log P: -2.4511306
• 摩尔折射率: 83.6627 cm^3
• 极化性: 32.210445 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: -0.64
• LOG S: -4.44
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 3