2-[(5-methylpyrazin-2-yl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614571
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1nocc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1nocc1
• InChI: InChI=1S/C19H23N5O3/c1-14-9-21-15(10-20-14)11-24-13-19(6-3-17(24)25)5-2-7-23(12-19)18(26)16-4-8-27-22-16/h4,8-10H,2-3,5-7,11-13H2,1H3
• InChIKey: DQSSKSJNDOWVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(isoxazol-3-ylcarbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43596008
• LogD (pH = 7.4): -0.4359451
• Log P: -0.4359449
• 摩尔折射率: 97.376 cm^3
• 极化性: 36.963737 Å^3
• 极化表面积: 92.43 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: 0
• Log P: -1.76
• LOG S: -1.7
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3