N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-methylbutanamide

• ChemBase编号: 314563
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)CC(C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F)C
• InChI: InChI=1S/C21H31FN2O2/c1-16(2)13-20(25)23-14-18-7-8-21(26-18)9-11-24(12-10-21)15-17-5-3-4-6-19(17)22/h3-6,16,18H,7-15H2,1-2H3,(H,23,25)
• InChIKey: JZODXGDSLPGDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-methylbutanamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-methylbutanamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.7039995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.030356603
• LogD (pH = 7.4): 1.7896919
• Log P: 2.8618503
• 摩尔折射率: 101.5635 cm^3
• 极化性: 39.57199 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5