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

• ChemBase编号: 589256
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C21H28N6O/c1-16-11-25-18(12-24-16)14-27-15-21(5-4-19(27)28)6-9-26(10-7-21)13-17-3-2-8-23-20(17)22/h2-3,8,11-12H,4-7,9-10,13-15H2,1H3,(H2,22,23)
• InChIKey: KRZQLBQLSGVRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9786034
• LogD (pH = 7.4): -1.1703783
• Log P: -0.1509846
• 摩尔折射率: 108.9879 cm^3
• 极化性: 41.666393 Å^3
• 极化表面积: 88.24 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: 1
• Log P: -0.04
• LOG S: -3.25
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4