3-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 778645
• 分子式: C20H24F3N5
• 平均质量: 391.4332696
• 单一同位素质量: 391.19838045
• SMILES: C(c1cnc(N2CCC3(N(Cc4c(nccc4)N)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: Nc1ncccc1CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5/c21-20(22,23)16-4-5-17(26-13-16)27-11-7-19(8-12-27)6-2-10-28(19)14-15-3-1-9-25-18(15)24/h1,3-5,9,13H,2,6-8,10-12,14H2,(H2,24,25)
• InChIKey: MQSWEZAUVVOUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)pyridin-2-amine
• 别名: 3-({8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]dec-1-yl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17585117
• LogD (pH = 7.4): 2.3252804
• Log P: 2.9646277
• 摩尔折射率: 104.9682 cm^3
• 极化性: 38.054142 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 3.37
• LOG S: -3.92
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4