2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459384
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-4-8-23-13-19(16)21(29)26-9-6-22(7-10-26)5-3-20(28)27(15-22)14-18-12-24-17(2)11-25-18/h4,8,11-13H,3,5-7,9-10,14-15H2,1-2H3
• InChIKey: SAXLLKPYDCDETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(4-methylpyridin-3-yl)carbonyl]-2,9-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): -0.09302326
• LogD (pH = 7.4): -0.04712495
• Log P: -0.04649913
• 摩尔折射率: 109.3443 cm^3
• 极化性: 41.772743 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: -0.46
• LOG S: -2.99
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3