2-[(4-fluorophenyl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 822656
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O2/c1-28-21-5-2-4-19(14-21)16-26-12-3-10-23(22(26)27)11-13-25(17-23)15-18-6-8-20(24)9-7-18/h2,4-9,14H,3,10-13,15-17H2,1H3
• InChIKey: DNJKIIVTGBCFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-fluorobenzyl)-7-(3-methoxybenzyl)-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): 0.33756566
• LogD (pH = 7.4): 1.8925492
• Log P: 3.5760555
• 摩尔折射率: 108.5058 cm^3
• 极化性: 41.77638 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4