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

• ChemBase编号: 430006
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(Cc2ccncc2)CCC2(OC(CNC(=O)COc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(COc1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O3/c27-22(18-28-20-4-2-1-3-5-20)25-16-21-6-9-23(29-21)10-14-26(15-11-23)17-19-7-12-24-13-8-19/h1-5,7-8,12-13,21H,6,9-11,14-18H2,(H,25,27)
• InChIKey: JULQILOLZHJWRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3842055
• LogD (pH = 7.4): 0.36319834
• Log P: 1.5862559
• 摩尔折射率: 111.3758 cm^3
• 极化性: 43.765244 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.65
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7