methyl 5-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanoate

• ChemBase编号: 844835
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)CCCC(=O)OC)CC2)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H28N2O4/c1-22-20(26)17(16-7-4-3-5-8-16)15-21(22)11-13-23(14-12-21)18(24)9-6-10-19(25)27-2/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: PNFKDLLLOMOXGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9136514
• LogD (pH = 7.4): 0.91365165
• Log P: 0.91365165
• 摩尔折射率: 101.6994 cm^3
• 极化性: 39.689625 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6