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

• ChemBase编号: 793575
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)nccc1N(C)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1nccc(n1)N(C)C
• InChI: InChI=1S/C21H29N7O/c1-16-12-24-17(13-23-16)14-28-15-21(6-4-19(28)29)7-10-27(11-8-21)20-22-9-5-18(25-20)26(2)3/h5,9,12-13H,4,6-8,10-11,14-15H2,1-3H3
• InChIKey: ZXQVHULNTHRQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(dimethylamino)pyrimidin-2-yl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(dimethylamino)pyrimidin-2-yl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(dimethylamino)pyrimidin-2-yl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.26423785
• LogD (pH = 7.4): 0.79109937
• Log P: 0.9255804
• 摩尔折射率: 113.3692 cm^3
• 极化性: 42.240856 Å^3
• 极化表面积: 78.35 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: 1.79
• LOG S: -3.61
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4