2-[(5-methylpyrazin-2-yl)methyl]-9-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 383307
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(no1)C(C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2onc(c2)C(C)C)CCC1=O
• InChI: InChI=1S/C22H31N5O2/c1-16(2)20-10-19(29-25-20)14-26-8-6-22(7-9-26)5-4-21(28)27(15-22)13-18-12-23-17(3)11-24-18/h10-12,16H,4-9,13-15H2,1-3H3
• InChIKey: ASMCKXVXCNRAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-isopropylisoxazol-5-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-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): -1.5363209
• LogD (pH = 7.4): 0.23097908
• Log P: 0.9605951
• 摩尔折射率: 111.2433 cm^3
• 极化性: 42.86042 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.75
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5