N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 790498
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(N2CCC3(OC(CNC(=O)C)CC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-13(26)23-12-15-3-5-17(27-15)7-10-25(11-8-17)16-22-9-4-14(24-16)2-6-18(19,20)21/h4,9,15H,2-3,5-8,10-12H2,1H3,(H,23,26)
• InChIKey: UHUFSMQURIFPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-({8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.224742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6653736
• LogD (pH = 7.4): 1.6754535
• Log P: 1.6755837
• 摩尔折射率: 94.6695 cm^3
• 极化性: 35.194668 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5