2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 333798
• 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(ccnc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-5-8-23-12-19(16)21(29)26-9-3-6-22(14-26)7-4-20(28)27(15-22)13-18-11-24-17(2)10-25-18/h5,8,10-12H,3-4,6-7,9,13-15H2,1-2H3
• InChIKey: NSDHVAVNXJYNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(4-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): 0.062900804
• LogD (pH = 7.4): 0.10878275
• Log P: 0.10940833
• 摩尔折射率: 109.1903 cm^3
• 极化性: 41.77274 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