2-phenyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 327090
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(Cc2cnccc2)CCC2(OC(CNC(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c27-22(15-19-5-2-1-3-6-19)25-17-21-8-9-23(28-21)10-13-26(14-11-23)18-20-7-4-12-24-16-20/h1-7,12,16,21H,8-11,13-15,17-18H2,(H,25,27)
• InChIKey: MMGIRZMYKAHPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-phenyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-phenyl-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.57829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.025269
• LogD (pH = 7.4): 0.7190162
• Log P: 1.9036921
• 摩尔折射率: 110.1356 cm^3
• 极化性: 43.09178 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6