2-methoxy-N-{[8-(naphthalen-1-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 364257
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c3c(ccc2)cccc3)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H30N2O3/c1-27-17-22(26)24-15-20-9-10-23(28-20)11-13-25(14-12-23)16-19-7-4-6-18-5-2-3-8-21(18)19/h2-8,20H,9-17H2,1H3,(H,24,26)
• InChIKey: QPCUQBKDSNCCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.292331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7831212
• LogD (pH = 7.4): 0.9659581
• Log P: 2.10238
• 摩尔折射率: 110.4742 cm^3
• 极化性: 44.44619 Å^3
• 极化表面积: 50.8 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: 2.78
• LOG S: -3.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5