1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 537976
• 分子式: C19H24F3N5
• 平均质量: 379.4225696
• 单一同位素质量: 379.19838045
• SMILES: c1(n(ccn1)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5/c1-25-12-8-23-17(25)14-27-9-2-5-18(27)6-10-26(11-7-18)16-4-3-15(13-24-16)19(20,21)22/h3-4,8,12-13H,2,5-7,9-11,14H2,1H3
• InChIKey: PHEFZVKJSBTAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.051662467
• LogD (pH = 7.4): 1.8403453
• Log P: 2.5951412
• 摩尔折射率: 99.2897 cm^3
• 极化性: 36.41752 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4