1-methyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 778874
• 分子式: C21H24F3N5
• 平均质量: 403.4439696
• 单一同位素质量: 403.19838045
• SMILES: c1(cn(c(c1)C#N)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5/c1-27-14-16(11-18(27)12-25)15-29-8-2-5-20(29)6-9-28(10-7-20)19-4-3-17(13-26-19)21(22,23)24/h3-4,11,13-14H,2,5-10,15H2,1H3
• InChIKey: GSGATZDNLFKYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-methyl-4-({8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]dec-1-yl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1289306
• LogD (pH = 7.4): 1.7956645
• Log P: 3.496426
• 摩尔折射率: 107.3658 cm^3
• 极化性: 39.12125 Å^3
• 极化表面积: 48.09 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: 3.52
• LOG S: -4.4
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4