1-methoxy-8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 427305
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CCC2(N(C(=O)CC2)OC)CC1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C21H24N2O5/c1-14-3-4-16-15(13-20(26)28-17(16)11-14)12-19(25)22-9-7-21(8-10-22)6-5-18(24)23(21)27-2/h3-4,11,13H,5-10,12H2,1-2H3
• InChIKey: QXDOWRQJRNRENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.916487
• LogD (pH = 7.4): 0.9164871
• Log P: 0.9164871
• 摩尔折射率: 102.6112 cm^3
• 极化性: 39.415688 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.31
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3