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

• ChemBase编号: 794694
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2oc(c3c(F)cccc3)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c22-18-5-2-1-4-17(18)19-7-6-16(27-19)14-23-11-9-21(15-23)8-3-10-24(12-13-25)20(21)26/h1-2,4-7,25H,3,8-15H2
• InChIKey: HRYVRRQXHQSTIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.420514
• LogD (pH = 7.4): -0.0846733
• Log P: 1.9466246
• 摩尔折射率: 101.1269 cm^3
• 极化性: 39.95439 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: 2.82
• LOG S: -4.32
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5