7-(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 507247
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N4O/c1-11(2)23-8-3-5-15(13(23)24)6-9-22(10-15)14-20-7-4-12(21-14)16(17,18)19/h4,7,11H,3,5-6,8-10H2,1-2H3
• InChIKey: DREOYZIPHVBWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8250628
• LogD (pH = 7.4): 2.8255498
• Log P: 2.8255563
• 摩尔折射率: 84.4789 cm^3
• 极化性: 30.86702 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3