(4aR,8aR)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 480706
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12c(cnn1cc(cn2)CN1[C@H]2[C@H](OCC1)CCCC2)c1ccccc1
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)N(CCO2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-6-17(7-3-1)18-13-23-25-15-16(12-22-21(18)25)14-24-10-11-26-20-9-5-4-8-19(20)24/h1-3,6-7,12-13,15,19-20H,4-5,8-11,14H2/t19-,20-/m1/s1
• InChIKey: OPUFAGGIUBBUMR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8697891
• LogD (pH = 7.4): 3.2738423
• Log P: 3.4375632
• 摩尔折射率: 112.6104 cm^3
• 极化性: 40.698875 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 1.81
• LOG S: -2.28
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3