5-methoxy-2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-4H-pyran-4-one

• ChemBase编号: 513113
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1cc(=O)c(co1)OC)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-23-14-18(17-6-4-3-5-7-17)13-22(23)8-10-24(11-9-22)15-19-12-20(25)21(26-2)16-27-19/h3-7,12,16,18H,8-11,13-15H2,1-2H3
• InChIKey: AABBUNHDIJMMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)pyran-4-one
• 别名: 5-methoxy-2-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.53012
• LogD (pH = 7.4): -0.10492311
• Log P: 2.176241
• 摩尔折射率: 109.192 cm^3
• 极化性: 41.558517 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.22
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4