4-methyl-3-[(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}acetamido)methyl]benzoic acid

• ChemBase编号: 537056
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(CC2(COCC2)CCC1)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(CN1CCCC2(C1)COCC2)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-3-4-15(18(23)24)9-16(14)10-20-17(22)11-21-7-2-5-19(12-21)6-8-25-13-19/h3-4,9H,2,5-8,10-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: KAEAUPCZVJLFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}acetamido)methyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}acetamido)methyl]benzoic acid
• 别名: 4-methyl-3-{[(2-oxa-7-azaspiro[4.5]dec-7-ylacetyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1215854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.23663
• LogD (pH = 7.4): -1.3233126
• Log P: -1.2296956
• 摩尔折射率: 95.5076 cm^3
• 极化性: 36.658863 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5