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

• ChemBase编号: 554513
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)N(CCO2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-2-7-17-16(6-1)22(9-10-23-17)13-14-11-20-18(21-12-14)15-5-3-4-8-19-15/h3-5,8,11-12,16-17H,1-2,6-7,9-10,13H2/t16-,17-/m1/s1
• InChIKey: JFFGDZHTUSWUFA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8609441
• LogD (pH = 7.4): 2.3297098
• Log P: 2.5277703
• 摩尔折射率: 99.3051 cm^3
• 极化性: 35.264046 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.94
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3