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

• ChemBase编号: 762558
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: C1(C2(C1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)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)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H28FN3O3/c1-14-12-27(13-15(2)30-14)21(28)18-11-23(18)5-7-26(8-6-23)22(29)20-10-16-9-17(24)3-4-19(16)25-20/h3-4,9-10,14-15,18,25H,5-8,11-13H2,1-2H3/t14-,15+,18?
• InChIKey: VOXPUAWXPYZKHD-MVVMVCHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.401699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.884209
• LogD (pH = 7.4): 1.8842095
• Log P: 1.8842133
• 摩尔折射率: 111.2413 cm^3
• 极化性: 43.536125 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 1.62
• LOG S: -5.28
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2