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

• ChemBase编号: 789163
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncccc1C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1ncccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-5-3-9-23-20(17)14-26-10-4-7-22(15-26)8-6-21(28)27(16-22)13-19-12-24-18(2)11-25-19/h3,5,9,11-12H,4,6-8,10,13-16H2,1-2H3
• InChIKey: GMJNAOWSPMQEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-[(3-methyl-2-pyridinyl)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): -1.4545808
• LogD (pH = 7.4): 0.27766377
• Log P: 0.83428454
• 摩尔折射率: 108.339 cm^3
• 极化性: 42.290203 Å^3
• 极化表面积: 62.22 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: 0.66
• LOG S: -1.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4