N-({8-[4-(1H-pyrazol-4-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 635085
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H28N4O3/c1-14(23)19-13-16-5-6-18(25-16)7-9-22(10-8-18)17(24)4-2-3-15-11-20-21-12-15/h11-12,16H,2-10,13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: YFEHNYYKQPAMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.299131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18303683
• LogD (pH = 7.4): -0.18289478
• Log P: -0.18289292
• 摩尔折射率: 94.8405 cm^3
• 极化性: 36.44747 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.3
• LOG S: -2.79
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6