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

• ChemBase编号: 583572
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H28N6O2/c1-2-15-11-17(24-23-15)19(28)25-9-6-20(7-10-25)5-3-18(27)26(13-20)8-4-16-12-21-14-22-16/h11-12,14H,2-10,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: DSISEYQNZHWBQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.785042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6528111
• LogD (pH = 7.4): 0.08261067
• Log P: 0.13636044
• 摩尔折射率: 106.6198 cm^3
• 极化性: 40.033546 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.66
• LOG S: -2.75
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5