7-[(4-fluorophenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 479168
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c22-17-4-2-16(3-5-17)12-24-10-1-8-21(20(24)26)9-11-23(15-21)13-18-6-7-19(14-25)27-18/h2-7,25H,1,8-15H2
• InChIKey: ZOUANCQGPSTPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-{[5-(hydroxymethyl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.72602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2618744
• LogD (pH = 7.4): 0.32435864
• Log P: 1.9466246
• 摩尔折射率: 101.1269 cm^3
• 极化性: 38.61182 Å^3
• 极化表面积: 56.92 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: 1.87
• LOG S: -2.97
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5