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

• ChemBase编号: 631034
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H24N2O4S/c1-12-4-7-16-13(2)18(25-17(16)8-12)19(22)21-10-14-5-6-15(21)11-20(9-14)26(3,23)24/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: HTWMRXFICNCMQL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5163444
• LogD (pH = 7.4): 1.5163444
• Log P: 1.5163444
• 摩尔折射率: 99.4745 cm^3
• 极化性: 39.671837 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1