3,5-dimethyl-4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 712047
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC2(CC1)CCCO2)C)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-11-13(12(2)18-14(11)16(21)22)15(20)19-8-3-5-17(7-9-19)6-4-10-23-17/h18H,3-10H2,1-2H3,(H,21,22)
• InChIKey: LNILKVXFDMNBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 3,5-dimethyl-4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1H-pyrrole-2-carboxylic acid
• 别名: 3,5-dimethyl-4-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4769144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56406933
• LogD (pH = 7.4): -1.9323505
• Log P: 1.4498041
• 摩尔折射率: 87.5639 cm^3
• 极化性: 32.6022 Å^3
• 极化表面积: 82.63 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.51
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2