9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 339217
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1c(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)[nH]nc1C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C21H28N6O2/c1-16-23-18(25-24-16)14-20(29)26-12-8-21(9-13-26)7-5-19(28)27(15-21)11-6-17-4-2-3-10-22-17/h2-4,10H,5-9,11-15H2,1H3,(H,23,24,25)
• InChIKey: ZBFSAAVHOZDKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.851506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63472223
• LogD (pH = 7.4): 0.66398215
• Log P: 0.6792308
• 摩尔折射率: 109.7393 cm^3
• 极化性: 41.6366 Å^3
• 极化表面积: 95.08 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: 1
• Log P: 0.07
• LOG S: -2.16
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5