2-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459899
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cc(no1)O)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCc2onc(c2)O)CCC1=O)C
• InChI: InChI=1S/C19H30N4O4/c1-21(2)10-11-23-14-19(8-6-18(23)26)7-3-9-22(13-19)17(25)5-4-15-12-16(24)20-27-15/h12H,3-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: IZHPGUCECLIXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 5.968122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5662466
• LogD (pH = 7.4): -1.0211222
• Log P: -1.0260525
• 摩尔折射率: 102.3773 cm^3
• 极化性: 38.92787 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.32
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6