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

• ChemBase编号: 857164
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cc(C)ccc2C)CCC1=O
• InChI: InChI=1S/C24H32N4O/c1-18-4-5-19(2)21(12-18)15-27-10-8-24(9-11-27)7-6-23(29)28(17-24)16-22-14-25-20(3)13-26-22/h4-5,12-14H,6-11,15-17H2,1-3H3
• InChIKey: QZRGJNCZNLUEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,5-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,5-dimethylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.044856
• LogD (pH = 7.4): 0.27580115
• Log P: 2.327999
• 摩尔折射率: 116.2133 cm^3
• 极化性: 44.95947 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4