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

• ChemBase编号: 660493
• 分子式: C22H26F2N2O3
• 平均质量: 404.4502464
• 单一同位素质量: 404.19114914
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N2O3/c1-28-14-18-7-6-17(29-18)13-25-11-9-22(15-25)8-3-10-26(21(22)27)12-16-4-2-5-19(23)20(16)24/h2,4-7H,3,8-15H2,1H3
• InChIKey: AMNFINGMRYOHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44501457
• LogD (pH = 7.4): 1.1690006
• Log P: 2.732453
• 摩尔折射率: 106.0945 cm^3
• 极化性: 40.233494 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.93
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5