7-[2-(3,4-dichlorophenyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 531690
• 分子式: C15H16Cl2N2O3
• 平均质量: 343.20514
• 单一同位素质量: 342.05379774
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cc1cc(c(cc1)Cl)Cl)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H16Cl2N2O3/c1-18-8-15(22-14(18)21)4-5-19(9-15)13(20)7-10-2-3-11(16)12(17)6-10/h2-3,6H,4-5,7-9H2,1H3
• InChIKey: IFGALXMWPRWVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dichlorophenyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(3,4-dichlorophenyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(3,4-dichlorophenyl)acetyl]-3-methyl-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): 2.0247686
• LogD (pH = 7.4): 2.0247686
• Log P: 2.0247686
• 摩尔折射率: 82.9919 cm^3
• 极化性: 32.44313 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: 2.02
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2