2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 317440
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(=O)n(CC(=O)NCC2OC3(CCN(CC3)C(C)C)CC2)cccn1
• Canonical SMILES: CC(N1CCC2(CC1)CCC(O2)CNC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-14(2)21-10-6-18(7-11-21)5-4-15(25-18)12-20-16(23)13-22-9-3-8-19-17(22)24/h3,8-9,14-15H,4-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: WRXDUCJJZQOAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.401908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.76426
• LogD (pH = 7.4): -2.460324
• Log P: -0.38546678
• 摩尔折射率: 95.5418 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5