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

• ChemBase编号: 501723
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-3-18-16(2)20(25-24-18)21(29)26-12-9-22(10-13-26)8-7-19(28)27(15-22)14-17-6-4-5-11-23-17/h4-6,11H,3,7-10,12-15H2,1-2H3,(H,24,25)
• InChIKey: WMIRVFVYTCLZOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2957665
• LogD (pH = 7.4): 1.3133171
• Log P: 1.3135667
• 摩尔折射率: 111.8499 cm^3
• 极化性: 42.21762 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4