1-[4-(2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethoxy)phenyl]propan-1-one

• ChemBase编号: 724646
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C20H28N2O3/c1-3-18(23)16-4-6-17(7-5-16)25-14-19(24)22-12-9-20(10-13-22)8-11-21(2)15-20/h4-7H,3,8-15H2,1-2H3
• InChIKey: XFPMESNEDRFZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.398455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7896332
• LogD (pH = 7.4): -0.47123653
• Log P: 1.5840256
• 摩尔折射率: 98.1867 cm^3
• 极化性: 38.114 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5