7-(3-chloro-5-fluorobenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 792304
• 分子式: C14H14ClFN2O3
• 平均质量: 312.7239632
• 单一同位素质量: 312.06769822
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc(cc(c1)F)Cl)CC2)C
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H14ClFN2O3/c1-17-7-14(21-13(17)20)2-3-18(8-14)12(19)9-4-10(15)6-11(16)5-9/h4-6H,2-3,7-8H2,1H3
• InChIKey: LKAQWTTWOPTSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chloro-5-fluorobenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(3-chloro-5-fluorobenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(3-chloro-5-fluorobenzoyl)-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): 1.5832604
• LogD (pH = 7.4): 1.5832605
• Log P: 1.5832605
• 摩尔折射率: 74.3521 cm^3
• 极化性: 28.233917 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1