8-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 721354
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc(c(N2CCOCC2)cc1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-15-12-16(2-3-17(15)22-8-10-26-11-9-22)19(25)23-6-4-20(5-7-23)13-18(24)21-14-20/h2-3,12H,4-11,13-14H2,1H3,(H,21,24)
• InChIKey: USOPRDPCMKJSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-methyl-4-(4-morpholinyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.239268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89049935
• LogD (pH = 7.4): 0.89050156
• Log P: 0.8905017
• 摩尔折射率: 101.1385 cm^3
• 极化性: 37.89496 Å^3
• 极化表面积: 61.88 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: -0.74
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2