methyl 5-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

• ChemBase编号: 604522
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N1(C(=O)CCCC(=O)OC)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C22H38N2O3/c1-27-21(26)10-5-9-20(25)24-16-13-22(18-24)12-6-14-23(17-22)15-11-19-7-3-2-4-8-19/h19H,2-18H2,1H3
• InChIKey: UJTORYSPRLMPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
• 别名: methyl 5-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57369095
• LogD (pH = 7.4): 0.5094511
• Log P: 2.8610697
• 摩尔折射率: 107.7273 cm^3
• 极化性: 42.562153 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7