4-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-2,5,7-trimethylquinoline

• ChemBase编号: 319359
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: C1(C2(C1)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)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)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C27H35N3O3/c1-16-10-17(2)24-21(12-18(3)28-23(24)11-16)25(31)29-8-6-27(7-9-29)13-22(27)26(32)30-14-19(4)33-20(5)15-30/h10-12,19-20,22H,6-9,13-15H2,1-5H3/t19-,20+,22?
• InChIKey: BUGRMIBCCOGXNX-RLAPIPATSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-2,5,7-trimethylquinoline
• IUPAC传统名: 4-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl}-2,5,7-trimethylquinoline
• 别名: 4-[(1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)carbonyl]-2,5,7-trimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.011316
• LogD (pH = 7.4): 3.038261
• Log P: 3.038616
• 摩尔折射率: 128.6561 cm^3
• 极化性: 50.56484 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: 2.79
• LOG S: -5.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2