4-phenyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}butanamide

• ChemBase编号: 710419
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(Cc2ccncc2)CCC2(OC(CNC(=O)CCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NCC1CCC2(O1)CCN(CC2)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c29-24(8-4-7-21-5-2-1-3-6-21)27-19-23-9-12-25(30-23)13-17-28(18-14-25)20-22-10-15-26-16-11-22/h1-3,5-6,10-11,15-16,23H,4,7-9,12-14,17-20H2,(H,27,29)
• InChIKey: NFIPHPUBYLSERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}butanamide
• IUPAC传统名: 4-phenyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}butanamide
• 别名: 4-phenyl-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.766232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17763196
• LogD (pH = 7.4): 1.5697719
• Log P: 2.7928295
• 摩尔折射率: 119.3376 cm^3
• 极化性: 46.780415 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.07
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8