2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 641390
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(OC)ccc4)CCC3)CC2)onc(c1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1onc(c1)CC
• InChI: InChI=1S/C22H29N3O3/c1-3-18-13-20(28-23-18)21(26)25-11-9-22(16-25)8-5-10-24(15-22)14-17-6-4-7-19(12-17)27-2/h4,6-7,12-13H,3,5,8-11,14-16H2,1-2H3
• InChIKey: XFTFMFAEXRMYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-5-isoxazolyl)carbonyl]-7-(3-methoxybenzyl)-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): -0.3008679
• LogD (pH = 7.4): 1.4626584
• Log P: 2.502275
• 摩尔折射率: 109.3251 cm^3
• 极化性: 41.513184 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3