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

• ChemBase编号: 659757
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1ccncc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)Cc2ccncc2)CCC1=O
• InChI: InChI=1S/C22H27N5O2/c1-17-12-25-19(13-24-17)14-27-16-22(7-3-20(27)28)6-2-10-26(15-22)21(29)11-18-4-8-23-9-5-18/h4-5,8-9,12-13H,2-3,6-7,10-11,14-16H2,1H3
• InChIKey: MUFUQERYEFJODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(pyridin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(pyridin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-4-ylacetyl)-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): -0.5371867
• LogD (pH = 7.4): -0.425532
• Log P: -0.42384768
• 摩尔折射率: 108.2005 cm^3
• 极化性: 42.058918 Å^3
• 极化表面积: 79.29 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: -0.11
• LOG S: -1.99
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4