N-({8-[(4-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-fluorobenzamide

• ChemBase编号: 351853
• 分子式: C23H26ClFN2O2
• 平均质量: 416.9161432
• 单一同位素质量: 416.16668398
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(Cl)cc3)CC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H26ClFN2O2/c24-19-6-4-17(5-7-19)16-27-12-10-23(11-13-27)9-8-21(29-23)15-26-22(28)18-2-1-3-20(25)14-18/h1-7,14,21H,8-13,15-16H2,(H,26,28)
• InChIKey: UTPVINSVUHNUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-fluorobenzamide
• IUPAC传统名: N-({8-[(4-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-fluorobenzamide
• 别名: N-{[8-(4-chlorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.298284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0164919
• LogD (pH = 7.4): 2.7685425
• Log P: 3.887946
• 摩尔折射率: 113.2623 cm^3
• 极化性: 43.46042 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5