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

• ChemBase编号: 740717
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-25-14-23(29-22(25)28)11-12-26(15-23)21(27)18-13-20(16-7-3-2-4-8-16)24-19-10-6-5-9-17(18)19/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: KTUDAUWBGJDROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-phenylquinoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-phenylquinoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-phenyl-4-quinolinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0270548
• LogD (pH = 7.4): 3.027242
• Log P: 3.0272443
• 摩尔折射率: 108.0164 cm^3
• 极化性: 44.079098 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2