2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 515508
• 分子式: C18H23F3N4O2
• 平均质量: 384.3960296
• 单一同位素质量: 384.17731066
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC(F)(F)F)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C18H23F3N4O2/c1-13-8-23-14(9-22-13)10-25-12-17(5-3-15(25)26)4-2-6-24(11-17)16(27)7-18(19,20)21/h8-9H,2-7,10-12H2,1H3
• InChIKey: DJPCKBXOVGDTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.8655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.024430815
• LogD (pH = 7.4): 0.02429911
• Log P: 0.024447868
• 摩尔折射率: 91.1949 cm^3
• 极化性: 34.589767 Å^3
• 极化表面积: 66.4 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: 0.97
• LOG S: -2.83
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4