8-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 846853
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(nc(cc1N1CCC2(OC(=O)NC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C17H25N5O3/c1-2-13-11-14(20-15(19-13)22-7-9-24-10-8-22)21-5-3-17(4-6-21)12-18-16(23)25-17/h11H,2-10,12H2,1H3,(H,18,23)
• InChIKey: LBCSYUOZGUYQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.454433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08551785
• LogD (pH = 7.4): 1.2417502
• Log P: 1.5540316
• 摩尔折射率: 94.5017 cm^3
• 极化性: 35.153893 Å^3
• 极化表面积: 79.82 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: 1
• Log P: 1.25
• LOG S: -2.8
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3