N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 332468
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NCC1OC2(CCN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-20-7-8-24-22(17-27(32)33-25(24)15-20)16-26(31)29-18-23-9-10-28(34-23)11-13-30(14-12-28)19-21-5-3-2-4-6-21/h2-8,15,17,23H,9-14,16,18-19H2,1H3,(H,29,31)
• InChIKey: ZNETWMXJRQNFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.344928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21815749
• LogD (pH = 7.4): 1.9286913
• Log P: 3.2308729
• 摩尔折射率: 132.0651 cm^3
• 极化性: 51.122246 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.63
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6