4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]morpholine-2-carboxylic acid

• ChemBase编号: 367042
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(C(=O)O)OCC1)CCCC2
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H21N3O4/c19-14(18-7-8-22-13(9-18)15(20)21)6-5-12-10-3-1-2-4-11(10)16-17-12/h13H,1-9H2,(H,16,17)(H,20,21)
• InChIKey: FBIGYGOJJCPJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]morpholine-2-carboxylic acid
• 别名: 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3640745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6087145
• LogD (pH = 7.4): -2.8613946
• Log P: 0.3185221
• 摩尔折射率: 79.2639 cm^3
• 极化性: 30.138235 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.63
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4