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

• ChemBase编号: 502795
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H24N2O2/c1-12-4-7-17-16(8-12)13(2)18(23-17)19(22)21-10-14-5-6-15(21)11-20(3)9-14/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: STYOKKWBYNUEPO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-methyl-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): 0.3262792
• LogD (pH = 7.4): 2.090544
• Log P: 2.7944112
• 摩尔折射率: 91.6023 cm^3
• 极化性: 35.882336 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: 2.15
• LOG S: -3.31
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 1