1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 624732
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1(C2(C1)CCN(C(=O)CCC(=O)c1ccccc1)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)CCC(=O)c1ccccc1
• InChI: InChI=1S/C24H32N2O4/c1-17-15-26(16-18(2)30-17)23(29)20-14-24(20)10-12-25(13-11-24)22(28)9-8-21(27)19-6-4-3-5-7-19/h3-7,17-18,20H,8-16H2,1-2H3/t17-,18+,20?
• InChIKey: AZFDXSFIMIMMEB-UFRUDQCGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-4-phenylbutane-1,4-dione
• 别名: 4-(1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.967243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4476713
• LogD (pH = 7.4): 1.4476756
• Log P: 1.4476757
• 摩尔折射率: 114.1008 cm^3
• 极化性: 44.462185 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5