1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 404087
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCc1nnc([nH]1)C
• InChI: InChI=1S/C22H37N5O/c1-18-23-20(25-24-18)8-9-21(28)27-15-12-22(17-27)11-5-13-26(16-22)14-10-19-6-3-2-4-7-19/h19H,2-17H2,1H3,(H,23,24,25)
• InChIKey: PZNDTMWYRXGQSJ-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-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 7-(2-cyclohexylethyl)-2-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.726765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8013321
• LogD (pH = 7.4): -0.7174278
• Log P: 1.3568318
• 摩尔折射率: 113.8239 cm^3
• 极化性: 43.564796 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.99
• LOG S: -4.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6