2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 442007
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)nonc1C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-3-6-17(11-15)12-23-9-4-7-20(13-23)8-10-24(14-20)19(25)18-16(2)21-26-22-18/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: FPFREODJYDIOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95829135
• LogD (pH = 7.4): 0.6968072
• Log P: 2.1629808
• 摩尔折射率: 101.9553 cm^3
• 极化性: 38.05554 Å^3
• 极化表面积: 62.47 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: 3.29
• LOG S: -2.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3