7-methyl-2-[2-(quinazolin-4-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 838962
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)COc2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-22-9-4-7-19(18(22)25)8-10-23(12-19)16(24)11-26-17-14-5-2-3-6-15(14)20-13-21-17/h2-3,5-6,13H,4,7-12H2,1H3
• InChIKey: HSBDMMWOPBUCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(quinazolin-4-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(quinazolin-4-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(quinazolin-4-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.516338
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9317811
• LogD (pH = 7.4): 0.932146
• Log P: 0.93215066
• 摩尔折射率: 95.8903 cm^3
• 极化性: 37.952858 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3