N-({8-[(3,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 342243
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3cc(c(cc3)F)F)CC2)CC1
• Canonical SMILES: O=C(c1ccnn1C)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4O2/c1-26-19(5-9-25-26)20(28)24-13-16-4-6-21(29-16)7-10-27(11-8-21)14-15-2-3-17(22)18(23)12-15/h2-3,5,9,12,16H,4,6-8,10-11,13-14H2,1H3,(H,24,28)
• InChIKey: BZBYOPNUIRIOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(3,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: N-{[8-(3,4-difluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.54

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.412144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0102171
• LogD (pH = 7.4): 0.7556459
• Log P: 1.7744642
• 摩尔折射率: 117.4548 cm^3
• 极化性: 39.91178 Å^3
• 极化表面积: 59.39 Å^2