methyl 6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate

• ChemBase编号: 785682
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H22N2O3/c1-20-16(19)13-6-4-5-12(17-13)11-18-9-10-21-15-8-3-2-7-14(15)18/h4-6,14-15H,2-3,7-11H2,1H3/t14-,15-/m1/s1
• InChIKey: PIQGHOUAOSVHID-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate
• 别名: methyl 6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5921152
• LogD (pH = 7.4): 2.149054
• Log P: 2.1637378
• 摩尔折射率: 78.7328 cm^3
• 极化性: 31.196333 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4