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

• ChemBase编号: 422417
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c2c(c(cc1)OC)cccc2)CN1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C23H30N2O3/c1-17(26)24-15-19-9-10-23(28-19)11-13-25(14-12-23)16-18-7-8-22(27-2)21-6-4-3-5-20(18)21/h3-8,19H,9-16H2,1-2H3,(H,24,26)
• InChIKey: UAQJAOKZKIOSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.903351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.704958
• LogD (pH = 7.4): 1.0555935
• Log P: 2.1188302
• 摩尔折射率: 110.484 cm^3
• 极化性: 44.432484 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4