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

• ChemBase编号: 364718
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-11-25-18(12-24-16)13-27-15-22(8-6-20(27)28)7-4-10-26(14-22)21(29)19-5-3-9-23-17(19)2/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3
• InChIKey: DESUBDZCFNDLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(2-methylpyridin-3-yl)carbonyl]-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): -0.31724042
• LogD (pH = 7.4): -0.27323607
• Log P: -0.27264288
• 摩尔折射率: 108.7406 cm^3
• 极化性: 41.774406 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -3.1
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3