2-chloro-4-fluoro-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 411223
• 分子式: C22H25ClFN3O2
• 平均质量: 417.9042032
• 单一同位素质量: 417.16193296
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4ncccc4)CC3)CC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C22H25ClFN3O2/c23-20-13-16(24)4-5-19(20)21(28)26-14-18-6-7-22(29-18)8-11-27(12-9-22)15-17-3-1-2-10-25-17/h1-5,10,13,18H,6-9,11-12,14-15H2,(H,26,28)
• InChIKey: VSGURLKEPPHHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2-chloro-4-fluoro-N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.413175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1788537
• LogD (pH = 7.4): 1.9529008
• Log P: 2.7517452
• 摩尔折射率: 110.5832 cm^3
• 极化性: 42.609673 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5