N-({8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-fluorobenzamide

• ChemBase编号: 370404
• 分子式: C23H25ClF2N2O2
• 平均质量: 434.9066064
• 单一同位素质量: 434.15726217
• SMILES: c1(CN2CCC3(OC(CNC(=O)c4cc(F)ccc4)CC3)CC2)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H25ClF2N2O2/c24-20-5-2-6-21(26)19(20)15-28-11-9-23(10-12-28)8-7-18(30-23)14-27-22(29)16-3-1-4-17(25)13-16/h1-6,13,18H,7-12,14-15H2,(H,27,29)
• InChIKey: OKHMIZLYRUWKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-fluorobenzamide
• IUPAC传统名: N-({8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-fluorobenzamide
• 别名: N-{[8-(2-chloro-6-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.298283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3514956
• LogD (pH = 7.4): 3.1250045
• Log P: 4.0306478
• 摩尔折射率: 113.4787 cm^3
• 极化性: 43.18251 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: 4.5
• LOG S: -6.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5