N-{[8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 827208
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-4-15-12(2)16(22-17(19)21-15)23-9-7-18(8-10-23)6-5-14(25-18)11-20-13(3)24/h14H,4-11H2,1-3H3,(H,20,24)(H2,19,21,22)
• InChIKey: MVUWHDFZZZOAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-{[8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.255347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40262374
• LogD (pH = 7.4): 0.90269226
• Log P: 1.3198065
• 摩尔折射率: 99.3403 cm^3
• 极化性: 36.90729 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -3.34
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4