(4aR,8aR)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 593200
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H20N4O2/c23-18(22-8-9-24-16-6-2-1-5-15(16)22)14-11-20-17(21-12-14)13-4-3-7-19-10-13/h3-4,7,10-12,15-16H,1-2,5-6,8-9H2/t15-,16-/m1/s1
• InChIKey: DIFGEVXYQZIXHA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]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): 1.449209
• LogD (pH = 7.4): 1.4574169
• Log P: 1.4575227
• 摩尔折射率: 100.0062 cm^3
• 极化性: 34.728413 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.96
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2