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

• ChemBase编号: 499166
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)c1ncncc1C(C)C
• InChI: InChI=1S/C22H30N6O/c1-16(2)19-12-23-15-26-21(19)27-8-6-22(7-9-27)5-4-20(29)28(14-22)13-18-11-24-17(3)10-25-18/h10-12,15-16H,4-9,13-14H2,1-3H3
• InChIKey: QJSHTBUPSSSMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropylpyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-isopropylpyrimidin-4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2538202
• LogD (pH = 7.4): 1.3818343
• Log P: 1.3837596
• 摩尔折射率: 113.1854 cm^3
• 极化性: 42.85669 Å^3
• 极化表面积: 75.11 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: 1.26
• LOG S: -3.15
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4