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

• ChemBase编号: 632232
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)nccc1C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)Cn1nccc1C
• InChI: InChI=1S/C20H28N6O2/c1-16-3-8-23-26(16)13-19(28)24-10-6-20(7-11-24)5-2-18(27)25(14-20)9-4-17-12-21-15-22-17/h3,8,12,15H,2,4-7,9-11,13-14H2,1H3,(H,21,22)
• InChIKey: INCWCXYMVNEJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2612524
• LogD (pH = 7.4): -0.52391887
• Log P: -0.47190893
• 摩尔折射率: 116.718 cm^3
• 极化性: 40.23821 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.56
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5