3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 530054
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c12c([nH]cn1)CCN(C(=O)CCN1C[C@@H](O[C@@H](C1)C)C)C2
• Canonical SMILES: C[C@@H]1CN(CCC(=O)N2CCc3c(C2)nc[nH]3)C[C@@H](O1)C
• InChI: InChI=1S/C15H24N4O2/c1-11-7-18(8-12(2)21-11)5-4-15(20)19-6-3-13-14(9-19)17-10-16-13/h10-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+
• InChIKey: NTGOEQJGYMRSER-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0325172
• LogD (pH = 7.4): -0.9116572
• Log P: -0.42111224
• 摩尔折射率: 80.6425 cm^3
• 极化性: 31.221209 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3