9-[(3-hydroxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522639
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(O)ccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C22H28N4O2/c1-17-12-24-19(13-23-17)15-26-16-22(6-5-21(26)28)7-9-25(10-8-22)14-18-3-2-4-20(27)11-18/h2-4,11-13,27H,5-10,14-16H2,1H3
• InChIKey: OJWCOLGUHGILQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-hydroxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-hydroxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-hydroxybenzyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.488996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8975859
• LogD (pH = 7.4): -0.15618403
• Log P: 0.7231871
• 摩尔折射率: 108.1118 cm^3
• 极化性: 42.027294 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4