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

• ChemBase编号: 616467
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-2-17-15-19(25-24-17)21(29)26-13-9-22(10-14-26)8-6-20(28)27(16-22)12-7-18-5-3-4-11-23-18/h3-5,11,15H,2,6-10,12-14,16H2,1H3,(H,24,25)
• InChIKey: UTYWUZCPYAQOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.785001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9930342
• LogD (pH = 7.4): 1.0348296
• Log P: 1.037158
• 摩尔折射率: 111.5081 cm^3
• 极化性: 42.294815 Å^3
• 极化表面积: 82.19 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: 0.23
• LOG S: -2.29
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5