8-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 638673
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)14-11-3-1-2-4-12(11)22-15(23-14)24-7-5-16(6-8-24)9-13(25)21-10-16/h1-10H2,(H,21,25)
• InChIKey: NKEZCYQFOZWYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.422314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.641796
• LogD (pH = 7.4): 2.6427174
• Log P: 2.6427329
• 摩尔折射率: 87.4214 cm^3
• 极化性: 31.839764 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2