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

• ChemBase编号: 789713
• 分子式: C21H28F3N5
• 平均质量: 407.4757296
• 单一同位素质量: 407.22968058
• SMILES: c1(n(ccn1)CCC)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N5/c1-2-10-27-14-9-25-19(27)16-29-11-3-6-20(29)7-12-28(13-8-20)18-5-4-17(15-26-18)21(22,23)24/h4-5,9,14-15H,2-3,6-8,10-13,16H2,1H3
• InChIKey: TVKNENCNFOAXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-propylimidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-propyl-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): 0.98183936
• LogD (pH = 7.4): 2.7724793
• Log P: 3.4744716
• 摩尔折射率: 108.5623 cm^3
• 极化性: 40.06852 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 4.4
• LOG S: -4.92
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6