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

• ChemBase编号: 839705
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N2CC3(CN(CC4CCCCC4)CCC3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-16-18(25-15-21-16)19(24)23-11-9-20(14-23)8-5-10-22(13-20)12-17-6-3-2-4-7-17/h15,17H,2-14H2,1H3
• InChIKey: OXVCRDVAEOHWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5301882
• LogD (pH = 7.4): -0.5936491
• Log P: 1.9265665
• 摩尔折射率: 98.6348 cm^3
• 极化性: 37.882 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3