7-cyclohexyl-2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 457288
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)Cc2nc(n[nH]2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-14-20-16(22-21-14)12-17(25)23-11-9-19(13-23)8-5-10-24(18(19)26)15-6-3-2-4-7-15/h15H,2-13H2,1H3,(H,20,21,22)
• InChIKey: GNECRLOOWKIXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.851484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5707169
• LogD (pH = 7.4): 1.5563289
• Log P: 1.5709898
• 摩尔折射率: 99.5714 cm^3
• 极化性: 37.7452 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3