2-{[5-(methoxymethyl)furan-2-yl]methyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 704684
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O4/c1-27-16-21-8-7-20(29-21)15-24-12-10-23(17-24)9-4-11-25(22(23)26)14-18-5-3-6-19(13-18)28-2/h3,5-8,13H,4,9-12,14-17H2,1-2H3
• InChIKey: ZLLHPRMHLFUITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(methoxymethyl)furan-2-yl]methyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(methoxymethyl)furan-2-yl]methyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-{[5-(methoxymethyl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9136472
• LogD (pH = 7.4): 0.6777968
• Log P: 2.289378
• 摩尔折射率: 112.1249 cm^3
• 极化性: 43.365055 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.09
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5