2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700820
• 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)CCN(C(=O)c1nc(ccc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H27N5O2/c1-16-4-3-5-19(25-16)21(29)26-10-8-22(9-11-26)7-6-20(28)27(15-22)14-18-13-23-17(2)12-24-18/h3-5,12-13H,6-11,14-15H2,1-2H3
• InChIKey: CVPHGDJWVYEYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(6-methylpyridin-2-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): -0.042803135
• LogD (pH = 7.4): -0.042701323
• Log P: -0.042700026
• 摩尔折射率: 108.5226 cm^3
• 极化性: 41.77875 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: -0.18
• LOG S: -3.23
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3