3-methyl-7-[2-(2-methylphenyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 703939
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1c(c3c(C)cccc3)cccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C21H22N2O3/c1-15-7-3-4-8-16(15)17-9-5-6-10-18(17)19(24)23-12-11-21(14-23)13-22(2)20(25)26-21/h3-10H,11-14H2,1-2H3
• InChIKey: OYVDNNAGVPNUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-methylphenyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(2-methylphenyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2'-methyl-2-biphenylyl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9971604
• LogD (pH = 7.4): 2.9971607
• Log P: 2.9971607
• 摩尔折射率: 99.5083 cm^3
• 极化性: 39.20582 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2