8-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 365648
• 分子式: C20H25FN2O5
• 平均质量: 392.4213032
• 单一同位素质量: 392.17475013
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC2(OC(=O)OC2)CC1)O
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O5/c21-16-4-2-15(3-5-16)12-23-9-1-6-20(26,17(23)24)13-22-10-7-19(8-11-22)14-27-18(25)28-19/h2-5,26H,1,6-14H2
• InChIKey: QSIOEYXVWVLOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-{[1-(4-fluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.445425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9762477
• LogD (pH = 7.4): -0.48285854
• Log P: 1.3100669
• 摩尔折射率: 98.4806 cm^3
• 极化性: 38.504684 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.0
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4