8-acetyl-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 432358
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1c(noc1CN1C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)C(C)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1onc(n1)C(C)C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C17H26N4O4/c1-11(2)15-18-14(25-19-15)9-21-10-17(8-13(21)16(23)24)4-6-20(7-5-17)12(3)22/h11,13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: QWHARZLRXVZNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7573191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8022753
• LogD (pH = 7.4): -1.9020889
• Log P: -1.8013809
• 摩尔折射率: 91.4063 cm^3
• 极化性: 34.872524 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -4.22
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4