1-[(2-fluorophenyl)methoxy]-8-[3-(5-methylfuran-2-yl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 343056
• 分子式: C27H27FN2O4
• 平均质量: 462.5126832
• 单一同位素质量: 462.19548557
• SMILES: N1(C2(CCN(C(=O)c3cc(c4oc(cc4)C)ccc3)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C27H27FN2O4/c1-19-9-10-24(34-19)20-6-4-7-21(17-20)26(32)29-15-13-27(14-16-29)12-11-25(31)30(27)33-18-22-5-2-3-8-23(22)28/h2-10,17H,11-16,18H2,1H3
• InChIKey: IEFDSVAUNDNCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-[3-(5-methylfuran-2-yl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-[3-(5-methylfuran-2-yl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[3-(5-methyl-2-furyl)benzoyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6010215
• LogD (pH = 7.4): 3.6010218
• Log P: 3.6010218
• 摩尔折射率: 126.293 cm^3
• 极化性: 49.003643 Å^3
• 极化表面积: 62.99 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: 3.27
• LOG S: -5.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5