8-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 329330
• 分子式: C30H33FN2O4
• 平均质量: 504.5924232
• 单一同位素质量: 504.24243577
• SMILES: N1(C2(CCN(Cc3cc(c(OCc4ccccc4)cc3)OC)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCC2(CC1)CCC(=O)N2OCc1ccccc1F
• InChI: InChI=1S/C30H33FN2O4/c1-35-28-19-24(11-12-27(28)36-21-23-7-3-2-4-8-23)20-32-17-15-30(16-18-32)14-13-29(34)33(30)37-22-25-9-5-6-10-26(25)31/h2-12,19H,13-18,20-22H2,1H3
• InChIKey: CLIKQKYSDVKVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(benzyloxy)-3-methoxybenzyl]-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2655735
• LogD (pH = 7.4): 4.03125
• Log P: 4.7465234
• 摩尔折射率: 140.8261 cm^3
• 极化性: 54.578083 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.68
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9