1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane

• ChemBase编号: 322777
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(cc1)F)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O3/c1-14-12-24(13-15(2)27-14)20(26)18-11-21(18)7-9-23(10-8-21)19(25)16-3-5-17(22)6-4-16/h3-6,14-15,18H,7-13H2,1-2H3/t14-,15+,18?
• InChIKey: ZSMSDSSMSCKSJY-MVVMVCHASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8654459
• LogD (pH = 7.4): 1.8654501
• Log P: 1.8654503
• 摩尔折射率: 100.2773 cm^3
• 极化性: 38.359306 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: 1.23
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2