3-(1,2-oxazinan-2-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

• ChemBase编号: 530485
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCN1OCCCC1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCN1CCCCO1
• InChI: InChI=1S/C17H30N2O2/c1-16(2)10-14-11-17(3,12-16)13-19(14)15(20)6-8-18-7-4-5-9-21-18/h14H,4-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: AYJSPKZDFVBZLF-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[3-(1,2-oxazinan-2-yl)propanoyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7751278
• LogD (pH = 7.4): 1.7756399
• Log P: 1.7756464
• 摩尔折射率: 83.4559 cm^3
• 极化性: 33.28011 Å^3
• 极化表面积: 32.78 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: 3.31
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3