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

• ChemBase编号: 315846
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC2(OC(=O)NC2)CC1)O
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O4/c21-16-4-2-15(3-5-16)12-24-9-1-6-20(27,17(24)25)14-23-10-7-19(8-11-23)13-22-18(26)28-19/h2-5,27H,1,6-14H2,(H,22,26)
• InChIKey: VDNLURGTWOKEQA-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-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(4-fluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.309422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6206985
• LogD (pH = 7.4): -1.0279931
• Log P: 0.58090633
• 摩尔折射率: 100.4304 cm^3
• 极化性: 38.925755 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.48
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4