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

• ChemBase编号: 839272
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)noc(c1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2noc(c2)C)CCC1=O
• InChI: InChI=1S/C20H25N5O3/c1-14-9-22-16(10-21-14)11-25-13-20(6-4-18(25)26)5-3-7-24(12-20)19(27)17-8-15(2)28-23-17/h8-10H,3-7,11-13H2,1-2H3
• InChIKey: BHMNFFNPCHEGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methylisoxazol-3-yl)carbonyl]-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): -0.23639879
• LogD (pH = 7.4): -0.23638378
• Log P: -0.23638359
• 摩尔折射率: 102.5257 cm^3
• 极化性: 38.719975 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: -1.3
• LOG S: -2.19
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3