2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 353870
• 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)CCN(C(=O)CC(F)(F)F)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C18H23F3N4O2/c1-13-9-23-14(10-22-13)11-25-12-17(3-2-15(25)26)4-6-24(7-5-17)16(27)8-18(19,20)21/h9-10H,2-8,11-12H2,1H3
• InChIKey: XSCIWHHIVJBBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.86834
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13147663
• LogD (pH = 7.4): -0.13160738
• Log P: -0.1314596
• 摩尔折射率: 91.3489 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: 0.84
• LOG S: -2.72
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4