8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 826254
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-22(2)16-20-14-7-4-3-6-13(14)15(21-16)23-10-5-8-18(9-11-23)12-19-17(24)25-18/h3-12H2,1-2H3,(H,19,24)
• InChIKey: NMRJQYSSJIRZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.651275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2614858
• LogD (pH = 7.4): 2.5672553
• Log P: 2.784159
• 摩尔折射率: 97.9118 cm^3
• 极化性: 36.18611 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.75
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2