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

• ChemBase编号: 559198
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c22-19-5-2-1-4-16(19)12-24-10-3-8-21(20(24)26)9-11-23(15-21)13-17-6-7-18(14-25)27-17/h1-2,4-7,25H,3,8-15H2
• InChIKey: MDKBROHLWTXVBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2376045
• LogD (pH = 7.4): 0.3707059
• Log P: 1.9466246
• 摩尔折射率: 101.1269 cm^3
• 极化性: 38.611675 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: -2.89
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5