1-[(2-fluorophenyl)methoxy]-8-(2,7,8-trimethylquinoline-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 349369
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: c1(C(=O)N2CCC3(N(C(=O)CC3)OCc3c(F)cccc3)CC2)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1F)CCN(CC2)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C28H30FN3O3/c1-18-8-9-22-23(16-19(2)30-26(22)20(18)3)27(34)31-14-12-28(13-15-31)11-10-25(33)32(28)35-17-21-6-4-5-7-24(21)29/h4-9,16H,10-15,17H2,1-3H3
• InChIKey: YFSODTGYCRNZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-(2,7,8-trimethylquinoline-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-(2,7,8-trimethylquinoline-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0005937
• LogD (pH = 7.4): 4.009738
• Log P: 4.0098557
• 摩尔折射率: 132.2114 cm^3
• 极化性: 51.326702 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4