4-fluoro-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 526351
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: C(=O)(NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C25H31FN2O2/c26-22-10-8-21(9-11-22)24(29)27-19-23-12-13-25(30-23)14-17-28(18-15-25)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,23H,4,7,12-19H2,(H,27,29)
• InChIKey: OUKMGQJUZIWFRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60871655
• LogD (pH = 7.4): 1.8135477
• Log P: 4.017131
• 摩尔折射率: 117.8135 cm^3
• 极化性: 45.18679 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7