1-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

• ChemBase编号: 430176
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)C1C2(C1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CC2c1nc(nn1c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C19H25N5O/c1-2-15(13-21-7-1)24-18(16-12-19(16)5-8-20-9-6-19)22-17(23-24)14-3-10-25-11-4-14/h1-2,7,13-14,16,20H,3-6,8-12H2
• InChIKey: RSKGVLBOBZZMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[5-(oxan-4-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
• 别名: 1-[1-pyridin-3-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1092043
• LogD (pH = 7.4): -1.4651467
• Log P: 1.3301297
• 摩尔折射率: 96.9058 cm^3
• 极化性: 37.59839 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.38
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3