2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 733042
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(nc(cc1N1CC2(C(=O)NCCC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H27N5O2/c1-2-14-12-15(21-17(20-14)22-8-10-25-11-9-22)23-7-5-18(13-23)4-3-6-19-16(18)24/h12H,2-11,13H2,1H3,(H,19,24)
• InChIKey: OIGXLNSZMRFWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.061325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24504542
• LogD (pH = 7.4): 1.5724
• Log P: 1.8807052
• 摩尔折射率: 97.8481 cm^3
• 极化性: 36.26149 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3