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

• ChemBase编号: 482818
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: n1(ncc(c1)CN1CCC2(OC(CNC(=O)c3occc3)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C24H27FN4O3/c25-19-3-5-20(6-4-19)29-17-18(14-27-29)16-28-11-9-24(10-12-28)8-7-21(32-24)15-26-23(30)22-2-1-13-31-22/h1-6,13-14,17,21H,7-12,15-16H2,(H,26,30)
• InChIKey: MWCZYGPDCLHHEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.4299662
• 摩尔折射率: 119.2101 cm^3
• 极化性: 45.5554 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.994483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36795458
• LogD (pH = 7.4): 1.3962822

Provided by Chembridge

• Log P: 2.88
• LOG S: -6.15
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1