1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 760712
• 分子式: C22H28F3N5
• 平均质量: 419.4864296
• 单一同位素质量: 419.22968058
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N5/c1-28-20(16-3-4-16)17(13-27-28)15-30-10-2-7-21(30)8-11-29(12-9-21)19-6-5-18(14-26-19)22(23,24)25/h5-6,13-14,16H,2-4,7-12,15H2,1H3
• InChIKey: ZROIHKLYSGUYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-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): 0.027959906
• LogD (pH = 7.4): 1.5933484
• Log P: 3.4679594
• 摩尔折射率: 123.3577 cm^3
• 极化性: 41.102028 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: 3.98
• LOG S: -4.65
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5