N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 740186
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)C1NCC2(C1)CCNCC2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O/c1-26(19(27)17-10-20(13-23-17)6-8-22-9-7-20)12-15-11-24-25-18(15)14-2-4-16(21)5-3-14/h2-5,11,17,22-23H,6-10,12-13H2,1H3,(H,24,25)
• InChIKey: XRMYFYNRQDDINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.09254
• LogD (pH = 7.4): -3.8301446
• Log P: 1.3507323
• 摩尔折射率: 103.0604 cm^3
• 极化性: 40.78808 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4