2-acetyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 730342
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1onc(c1)C)CC2)C(=O)C
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-11-7-13(23-17-11)9-18-5-3-16(4-6-18)8-14(15(21)22)19(10-16)12(2)20/h7,14H,3-6,8-10H2,1-2H3,(H,21,22)
• InChIKey: NPTXXTLOKRCLBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8417568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.088901
• LogD (pH = 7.4): -3.1397731
• Log P: -3.0853186
• 摩尔折射率: 83.5484 cm^3
• 极化性: 32.04518 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.29
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3