(2R,6S)-2,6-dimethyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}morpholine

• ChemBase编号: 515269
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1n2c(cc1CN1C[C@@H](O[C@@H](C1)C)C)CNCC2
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H22N4O/c1-10-7-16(8-11(2)18-10)9-12-5-13-6-14-3-4-17(13)15-12/h5,10-11,14H,3-4,6-9H2,1-2H3/t10-,11+
• InChIKey: MBVSVYAIXMEMDY-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}morpholine
• 别名: 2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2351787
• LogD (pH = 7.4): -0.09302266
• Log P: 0.34544915
• 摩尔折射率: 82.0505 cm^3
• 极化性: 27.75232 Å^3
• 极化表面积: 42.32 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: 1
• Log P: -0.75
• LOG S: 0.6
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 2