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

• ChemBase编号: 857182
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCc1nnc([nH]1)C
• InChI: InChI=1S/C21H35N5O/c1-17-22-19(24-23-17)8-9-20(27)26-13-11-21(16-26)10-5-12-25(15-21)14-18-6-3-2-4-7-18/h18H,2-16H2,1H3,(H,22,23,24)
• InChIKey: NAWQPXOBAVZHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-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: 10.775672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2008078
• LogD (pH = 7.4): -1.3639598
• Log P: 0.84543836
• 摩尔折射率: 109.1459 cm^3
• 极化性: 41.723896 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.92
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5