7-(propan-2-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 767106
• 分子式: C17H22F3N3O
• 平均质量: 341.3712896
• 单一同位素质量: 341.171497
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O/c1-12(2)23-8-3-6-16(15(23)24)7-9-22(11-16)14-5-4-13(10-21-14)17(18,19)20/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: MQZPELQIXKWGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8714862
• LogD (pH = 7.4): 3.0581756
• Log P: 3.0612152
• 摩尔折射率: 86.3972 cm^3
• 极化性: 31.680258 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3