2-[2-(1H-imidazol-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 592344
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC(F)(F)F)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c19-18(20,21)5-2-15(26)24-9-6-17(7-10-24)4-1-16(27)25(12-17)8-3-14-11-22-13-23-14/h11,13H,1-10,12H2,(H,22,23)
• InChIKey: VVUUWLWOCHDIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2276599
• LogD (pH = 7.4): 0.50935507
• Log P: 0.56136096
• 摩尔折射率: 93.1772 cm^3
• 极化性: 35.103153 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6