(4aR,8aR)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 819860
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H29N3O/c1-2-6-16(7-3-1)19-20-12-15(13-21-19)14-22-10-11-23-18-9-5-4-8-17(18)22/h12-13,16-18H,1-11,14H2/t17-,18-/m1/s1
• InChIKey: KSNVNSDGWOFCMD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(2-cyclohexylpyrimidin-5-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): 2.1806679
• LogD (pH = 7.4): 3.4081955
• Log P: 3.5069995
• 摩尔折射率: 92.2495 cm^3
• 极化性: 36.11472 Å^3
• 极化表面积: 38.25 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: 2.51
• LOG S: -2.64
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3