9-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 360656
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(Cn1ncnc1)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c1-17(12-27-16-23-15-24-27)20(29)25-10-6-21(7-11-25)5-2-19(28)26(14-21)13-18-3-8-22-9-4-18/h3-4,8-9,15-17H,2,5-7,10-14H2,1H3
• InChIKey: KLUPDHZEAPSOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10552366
• LogD (pH = 7.4): 0.0026994492
• Log P: 0.0043221056
• 摩尔折射率: 120.7274 cm^3
• 极化性: 41.71252 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.81
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5