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

• ChemBase编号: 862747
• 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)CCn1ncnc1)CC2)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)CCn1cncn1
• InChI: InChI=1S/C21H28N6O2/c28-19-1-6-21(15-26(19)11-4-18-2-9-22-10-3-18)7-13-25(14-8-21)20(29)5-12-27-17-23-16-24-27/h2-3,9-10,16-17H,1,4-8,11-15H2
• InChIKey: PVHVSKFLGXFJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)ethyl]-9-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-4-yl)ethyl]-9-[3-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-4-ylethyl)-9-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -0.36653864
• LogD (pH = 7.4): -0.25174218
• Log P: -0.25000298
• 摩尔折射率: 120.9079 cm^3
• 极化性: 41.71451 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.98
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6