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

• ChemBase编号: 748127
• 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)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)13-11-4-1-2-5-12(11)22-15(23-13)24-9-7-16(10-24)6-3-8-21-14(16)25/h1-10H2,(H,21,25)
• InChIKey: GBZPIHPZJYYXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 87.4732 cm^3
• 极化性: 31.839745 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
• Acid pKa: 12.498527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1537526
• LogD (pH = 7.4): 3.1546526
• Log P: 3.1546674