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

• ChemBase编号: 505024
• 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)CCc3ccncc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-2-18-15-19(25-24-18)21(29)26-13-8-22(9-14-26)7-3-20(28)27(16-22)12-6-17-4-10-23-11-5-17/h4-5,10-11,15H,2-3,6-9,12-14,16H2,1H3,(H,24,25)
• InChIKey: NBKZHJIOUJVTLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7850065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8908911
• LogD (pH = 7.4): 1.0038545
• Log P: 1.0073346
• 摩尔折射率: 112.0859 cm^3
• 极化性: 42.294167 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