2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase编号: 491015
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)CC2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H28N2O4/c1-11-8-18(9-12(2)22-11)15(21)10-17-5-3-16(4-6-17)13(19)7-14(16)20/h11-14,19-20H,3-10H2,1-2H3/t11-,12+,13-,14+
• InChIKey: AKPNEQCJLAVNEH-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: (1R*,3S*)-7-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.38174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9480698
• LogD (pH = 7.4): -1.4275105
• Log P: -1.1929291
• 摩尔折射率: 82.5523 cm^3
• 极化性: 32.72044 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.61
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 2