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

• ChemBase编号: 348653
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C24H32N2O4/c1-28-17-23(27)25-15-19-9-10-24(30-19)11-13-26(14-12-24)16-21-20-6-4-3-5-18(20)7-8-22(21)29-2/h3-8,19H,9-17H2,1-2H3,(H,25,27)
• InChIKey: NRTYATDCTNZDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.185953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3192067
• LogD (pH = 7.4): 0.2051254
• Log P: 1.9447087
• 摩尔折射率: 116.9374 cm^3
• 极化性: 46.949345 Å^3
• 极化表面积: 60.03 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: 2.7
• LOG S: -3.55
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5