8-(3-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 581390
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-15-11-17(23-22-15)19(27)24-10-2-6-20(13-24)7-3-18(26)25(14-20)12-16-4-8-21-9-5-16/h4-5,8-9,11H,2-3,6-7,10,12-14H2,1H3,(H,22,23)
• InChIKey: NCLQNXKXVDMNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methyl-2H-pyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.8472395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06425754
• LogD (pH = 7.4): 0.17091323
• Log P: 0.17404503
• 摩尔折射率: 102.55 cm^3
• 极化性: 38.618267 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.27
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3