2-(3-oxo-9-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid

• ChemBase编号: 432242
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(on1)C(C)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2noc(n2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)16-19-14(20-26-16)10-21-8-6-18(7-9-21)5-4-15(23)22(11-18)13(3)17(24)25/h12-13H,4-11H2,1-3H3,(H,24,25)
• InChIKey: DFUNKLVLWHAQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-9-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid
• IUPAC传统名: 2-{9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• 别名: 2-{9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5423944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9985801
• LogD (pH = 7.4): -1.7331352
• Log P: -0.9711741
• 摩尔折射率: 96.1102 cm^3
• 极化性: 36.700886 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.78
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5