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

• ChemBase编号: 669634
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)CO)F
• InChI: InChI=1S/C22H27FN2O4/c1-28-17-5-6-20(23)16(11-17)12-25-9-2-7-22(21(25)27)8-10-24(15-22)13-18-3-4-19(14-26)29-18/h3-6,11,26H,2,7-10,12-15H2,1H3
• InChIKey: AUDUINFYVBRZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3905574
• LogD (pH = 7.4): 0.221753
• Log P: 1.7889534
• 摩尔折射率: 107.5901 cm^3
• 极化性: 41.1507 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.53
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5