(4aR,8aR)-4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 600602
• 分子式: C15H24ClN3O
• 平均质量: 297.82356
• 单一同位素质量: 297.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: CCc1nn(c(c1CN1CCO[C@H]2[C@H]1CCCC2)Cl)C
• InChI: InChI=1S/C15H24ClN3O/c1-3-12-11(15(16)18(2)17-12)10-19-8-9-20-14-7-5-4-6-13(14)19/h13-14H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZGELSMDEHNBBCI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6456792
• LogD (pH = 7.4): 2.6374948
• Log P: 2.6894324
• 摩尔折射率: 92.6863 cm^3
• 极化性: 31.74639 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.55
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3