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

• ChemBase编号: 426599
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(C2CC2)ncn1)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-13(23)19-11-15-4-5-18(24-15)6-8-22(9-7-18)17-10-16(14-2-3-14)20-12-21-17/h10,12,14-15H,2-9,11H2,1H3,(H,19,23)
• InChIKey: PMFIZZKOOIBWRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7155547
• LogD (pH = 7.4): 1.0297904
• Log P: 1.0357854
• 摩尔折射率: 92.425 cm^3
• 极化性: 35.109577 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.31
• LOG S: -3.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4