7-[(3-methoxyphenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 494363
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2ncc(nc2)C)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-12-24-20(13-23-17)21(27)26-10-8-22(16-26)7-4-9-25(15-22)14-18-5-3-6-19(11-18)28-2/h3,5-6,11-13H,4,7-10,14-16H2,1-2H3
• InChIKey: HOSDDSJDXGUTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methoxybenzyl)-2-[(5-methyl-2-pyrazinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3837495
• LogD (pH = 7.4): 0.37215927
• Log P: 1.467698
• 摩尔折射率: 108.6929 cm^3
• 极化性: 41.89298 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.89
• LOG S: -2.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3