4-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 573825
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: n1c(noc1CN1CCC2(OC(=O)N(C2)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-21-11-18(26-17(21)25)6-8-22(9-7-18)10-14-19-15(20-27-14)12-2-4-13(5-3-12)16(23)24/h2-5H,6-11H2,1H3,(H,23,24)
• InChIKey: JOBMNQUJRQWKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-{5-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6918833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3990015
• LogD (pH = 7.4): -1.7570351
• Log P: -1.4044079
• 摩尔折射率: 106.4776 cm^3
• 极化性: 36.676823 Å^3
• 极化表面积: 109.0 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: 8
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4