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

• ChemBase编号: 465806
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-2-26-12-6-18(23-26)20(28)24-13-8-21(9-14-24)7-3-19(27)25(16-21)15-17-4-10-22-11-5-17/h4-6,10-12H,2-3,7-9,13-16H2,1H3
• InChIKey: YMELBDVGGCBDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7234955
• LogD (pH = 7.4): 0.831481
• Log P: 0.8331006
• 摩尔折射率: 117.8276 cm^3
• 极化性: 40.456787 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.93
• LOG S: -1.2
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4