(1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 376444
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2nc(COC)ccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H26N2O2/c1-17(2)8-14-9-18(3,11-17)12-20(14)16(21)15-7-5-6-13(19-15)10-22-4/h5-7,14H,8-12H2,1-4H3/t14-,18-/m1/s1
• InChIKey: YQYXWABNXYKDEZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-1,3,3-trimethyl-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): 2.607873
• LogD (pH = 7.4): 2.6078737
• Log P: 2.6078737
• 摩尔折射率: 86.0208 cm^3
• 极化性: 33.595387 Å^3
• 极化表面积: 42.43 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: 2.23
• LOG S: -3.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3