2-methoxy-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 453629
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O3/c1-26-12-17(25)23-10-13-4-5-19(27-13)6-8-24(9-7-19)11-14-15(20)2-3-16(21)18(14)22/h2-3,13H,4-12H2,1H3,(H,23,25)
• InChIKey: BYHVFUUQCACVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-{[8-(2,3,6-trifluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.790202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0114452
• LogD (pH = 7.4): 0.76014096
• Log P: 1.541009
• 摩尔折射率: 94.6732 cm^3
• 极化性: 36.105328 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5