7-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 536401
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-15-6-7-17(27-15)13-24-11-9-21(14-24)8-3-10-25(20(21)26)12-16-4-2-5-18(22)19(16)23/h2,4-7H,3,8-14H2,1H3
• InChIKey: LPDBDJJWYNGIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(5-methyl-2-furyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1701647
• LogD (pH = 7.4): 1.2918435
• Log P: 3.1362367
• 摩尔折射率: 99.7996 cm^3
• 极化性: 37.60397 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.53
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4