7-cyclohexyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 541939
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C20H31N5O2/c26-18(8-4-11-24-16-21-15-22-24)23-13-10-20(14-23)9-5-12-25(19(20)27)17-6-2-1-3-7-17/h15-17H,1-14H2
• InChIKey: NGGUOWFKWYWCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1095853
• LogD (pH = 7.4): 1.1098294
• Log P: 1.1098325
• 摩尔折射率: 114.9172 cm^3
• 极化性: 39.658794 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5