(1S,5R)-3-methyl-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 846046
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)oc2c(c1)cccc2C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C18H22N2O2/c1-12-4-3-5-14-8-16(22-17(12)14)18(21)20-10-13-6-7-15(20)11-19(2)9-13/h3-5,8,13,15H,6-7,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: SDJIKFVEOGHREF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(7-methyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1737971
• LogD (pH = 7.4): 1.5888857
• Log P: 2.28099
• 摩尔折射率: 86.5611 cm^3
• 极化性: 34.11873 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.82
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 1