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

• ChemBase编号: 380000
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3c(cc(cc3)F)F)CC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C21H26F2N4O2/c1-26-9-5-19(25-26)20(28)24-13-17-4-6-21(29-17)7-10-27(11-8-21)14-15-2-3-16(22)12-18(15)23/h2-3,5,9,12,17H,4,6-8,10-11,13-14H2,1H3,(H,24,28)
• InChIKey: LPMOQOXCDDQLOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.27
• LOG S: -5.53
• 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

JChem

• 摩尔折射率: 117.2053 cm^3
• 极化性: 39.91608 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.151277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48105672
• LogD (pH = 7.4): 1.2904776
• Log P: 2.2403135