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

• ChemBase编号: 716363
• 分子式: C21H28F3N5
• 平均质量: 407.4757296
• 单一同位素质量: 407.22968058
• SMILES: c1(n(ccn1)C(C)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: CC(n1ccnc1CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N5/c1-16(2)29-13-9-25-19(29)15-28-10-3-6-20(28)7-11-27(12-8-20)18-5-4-17(14-26-18)21(22,23)24/h4-5,9,13-14,16H,3,6-8,10-12,15H2,1-2H3
• InChIKey: YAQNREUPCWEHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-isopropyl-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): 0.7759223
• LogD (pH = 7.4): 2.5812242
• Log P: 3.368524
• 摩尔折射率: 108.4571 cm^3
• 极化性: 40.068325 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5