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

• ChemBase编号: 860016
• 分子式: C20H23F2N5O2
• 平均质量: 403.4257264
• 单一同位素质量: 403.18198144
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C20H23F2N5O2/c21-19(22)27-10-5-16(24-27)18(29)25-11-7-20(8-12-25)6-4-17(28)26(14-20)13-15-3-1-2-9-23-15/h1-3,5,9-10,19H,4,6-8,11-14H2
• InChIKey: JKYVEQYBZGBPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.4668361
• LogD (pH = 7.4): 1.4842952
• Log P: 1.4845228
• 摩尔折射率: 112.5657 cm^3
• 极化性: 38.23373 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: -0.96
• LOG S: -1.33
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0