8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 581773
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(CC(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N3O4/c1-11-13(12(2)24-18-11)8-15(21)20-6-4-17(5-7-20)9-14(16(22)23)19(3)10-17/h14H,4-10H2,1-3H3,(H,22,23)
• InChIKey: GLTPXNQDECXXGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1385745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7019997
• LogD (pH = 7.4): -2.7027607
• Log P: -2.7019618
• 摩尔折射率: 88.9299 cm^3
• 极化性: 33.80003 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: 0.08
• LOG S: -5.09
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3