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

• ChemBase编号: 365899
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nnc(o1)CC)CC2)C
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C15H24N4O3/c1-3-12-16-17-13(22-12)9-19-6-4-15(5-7-19)8-11(14(20)21)18(2)10-15/h11H,3-10H2,1-2H3,(H,20,21)
• InChIKey: QIHAZPDTPSSLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8568468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.447674
• LogD (pH = 7.4): -3.0278194
• Log P: -2.8788705
• 摩尔折射率: 82.6864 cm^3
• 极化性: 31.461775 Å^3
• 极化表面积: 82.7 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: 0.41
• LOG S: -3.87
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4