3-methyl-7-(2-phenylquinolin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 524812
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C1(=O)N(CC2(O1)CN(c1cc(nc3c1cccc3)c1ccccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-25-15-23(28-22(25)27)12-7-13-26(16-23)21-14-20(17-8-3-2-4-9-17)24-19-11-6-5-10-18(19)21/h2-6,8-11,14H,7,12-13,15-16H2,1H3
• InChIKey: LBWNXRQMENFEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-phenylquinolin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2-phenylquinolin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(2-phenyl-4-quinolinyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7553706
• LogD (pH = 7.4): 4.0052543
• Log P: 4.354658
• 摩尔折射率: 108.2178 cm^3
• 极化性: 44.255894 Å^3
• 极化表面积: 45.67 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: 3.96
• LOG S: -5.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2