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

• ChemBase编号: 423476
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)C)F
• InChI: InChI=1S/C22H27FN2O3/c1-16-4-5-19(28-16)14-24-11-9-22(15-24)8-3-10-25(21(22)26)13-17-12-18(27-2)6-7-20(17)23/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: PSUNKEBVAWJSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.471865
• LogD (pH = 7.4): 0.9879225
• Log P: 2.8358634
• 摩尔折射率: 106.0464 cm^3
• 极化性: 40.43215 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.47
• LOG S: -2.74
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4