methyl 5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanoate

• ChemBase编号: 794645
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCCC(=O)OC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-23-16-19(18-7-4-3-5-8-18)15-22(17-23)11-13-24(14-12-22)20(25)9-6-10-21(26)27-2/h3-5,7-8,19H,6,9-17H2,1-2H3
• InChIKey: LPCJWMUSCYLQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanoate
• 别名: methyl 5-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1805995
• LogD (pH = 7.4): 0.200839
• Log P: 2.1676097
• 摩尔折射率: 106.6259 cm^3
• 极化性: 41.75686 Å^3
• 极化表面积: 49.85 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: 3.05
• LOG S: -4.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6