2-ethyl-8-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 715318
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H23N5O2/c1-2-22-12-19(11-17(22)25)7-9-23(10-8-19)18(26)15-3-5-16(6-4-15)24-13-20-21-14-24/h3-6,13-14H,2,7-12H2,1H3
• InChIKey: WOGLXDNDUFBSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[4-(1,2,4-triazol-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12940256
• LogD (pH = 7.4): -0.129268
• Log P: -0.12926629
• 摩尔折射率: 110.4041 cm^3
• 极化性: 37.54167 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.05
• LOG S: -3.13
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3