(2R,6S)-2,6-dimethyl-4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)morpholine

• ChemBase编号: 690112
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(N3CCC(N4C[C@H](O[C@H](C4)C)C)CC3)ncnc1onc2C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H25N5O2/c1-11-8-22(9-12(2)23-11)14-4-6-21(7-5-14)16-15-13(3)20-24-17(15)19-10-18-16/h10-12,14H,4-9H2,1-3H3/t11-,12+
• InChIKey: ZIZMJLVJDWKQAJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)morpholine
• 别名: 4-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.306437
• LogD (pH = 7.4): 0.46885037
• Log P: 1.275948
• 摩尔折射率: 93.1414 cm^3
• 极化性: 35.319878 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.29
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 2