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

• ChemBase编号: 324234
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1)C(Oc1ccccc1)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN2O3/c1-19(30-21-8-3-2-4-9-21)24(29)27-17-22-11-12-25(31-22)13-15-28(16-14-25)18-20-7-5-6-10-23(20)26/h2-10,19,22H,11-18H2,1H3,(H,27,29)
• InChIKey: BHJYHDZBNCPCRF-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)-2-phenoxypropanamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-phenoxypropanamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.103336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68390095
• LogD (pH = 7.4): 2.443236
• Log P: 3.5153944
• 摩尔折射率: 118.243 cm^3
• 极化性: 46.16026 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.13
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7