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

• ChemBase编号: 778306
• 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)CCc1nc([nH]n1)C)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H28N6O2/c1-16-23-18(25-24-16)5-6-19(28)26-12-9-21(10-13-26)8-7-20(29)27(15-21)14-17-4-2-3-11-22-17/h2-4,11H,5-10,12-15H2,1H3,(H,23,24,25)
• InChIKey: MNZZRBMVUKVCOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43264118
• LogD (pH = 7.4): 0.44322762
• Log P: 0.45122823
• 摩尔折射率: 109.5891 cm^3
• 极化性: 41.635822 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: -0.3
• LOG S: -1.84
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5