N-[(2-chloro-4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 386670
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: C12(C(C1)C(=O)NCc1c(cc(cc1)F)Cl)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O/c16-13-7-11(17)2-1-10(13)9-19-14(20)12-8-15(12)3-5-18-6-4-15/h1-2,7,12,18H,3-6,8-9H2,(H,19,20)
• InChIKey: BOCBPSOAJSHLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-chloro-4-fluorobenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045969
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3285726
• LogD (pH = 7.4): -0.64265364
• Log P: 1.8915256
• 摩尔折射率: 76.6495 cm^3
• 极化性: 29.744844 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.46
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3