1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 557460
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C24H39N3O2/c1-19-22(20(2)29-25-19)9-10-23(28)27-16-13-24(18-27)12-6-14-26(17-24)15-11-21-7-4-3-5-8-21/h21H,3-18H2,1-2H3
• InChIKey: DHZWALJCSPDMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 7-(2-cyclohexylethyl)-2-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): -0.014684894
• LogD (pH = 7.4): 1.0685103
• Log P: 3.4201298
• 摩尔折射率: 117.97 cm^3
• 极化性: 45.371964 Å^3
• 极化表面积: 49.58 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: 3.33
• LOG S: -4.86
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6