N-(2-{6-azaspiro[2.5]octan-1-ylformamido}ethyl)-4-fluorobenzamide

• ChemBase编号: 673563
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C12(C(C1)C(=O)NCCNC(=O)c1ccc(cc1)F)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CC21CCNCC2
• InChI: InChI=1S/C17H22FN3O2/c18-13-3-1-12(2-4-13)15(22)20-9-10-21-16(23)14-11-17(14)5-7-19-8-6-17/h1-4,14,19H,5-11H2,(H,20,22)(H,21,23)
• InChIKey: LUWWQKVQMJCIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{6-azaspiro[2.5]octan-1-ylformamido}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{6-azaspiro[2.5]octan-1-ylformamido}ethyl)-4-fluorobenzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482647
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7810535
• LogD (pH = 7.4): -2.0951376
• Log P: 0.4390451
• 摩尔折射率: 85.2962 cm^3
• 极化性: 32.549923 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 0.96
• LOG S: -2.35
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5