1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 323521
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc(ccc1)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)Cc1cccc(c1)C
• InChI: InChI=1S/C23H32N2O3/c1-16-5-4-6-19(11-16)12-21(26)24-9-7-23(8-10-24)13-20(23)22(27)25-14-17(2)28-18(3)15-25/h4-6,11,17-18,20H,7-10,12-15H2,1-3H3/t17-,18+,20?
• InChIKey: GHQKRHOLMYHMCU-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}-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(3-methylphenyl)ethanone
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[(3-methylphenyl)acetyl]-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): 2.2163308
• LogD (pH = 7.4): 2.216335
• Log P: 2.216335
• 摩尔折射率: 109.1535 cm^3
• 极化性: 42.479362 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3