(1S,5R)-6-benzyl-3-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 778915
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-14-10-19(15(2)26-14)21(25)22-12-17-8-9-18(13-22)23(20(17)24)11-16-6-4-3-5-7-16/h3-7,10,17-18H,8-9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JSUKGDIGORGCFO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2,5-dimethyl-3-furoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2927492
• LogD (pH = 7.4): 2.2927492
• Log P: 2.2927492
• 摩尔折射率: 99.8999 cm^3
• 极化性: 37.643246 Å^3
• 极化表面积: 53.76 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: 2.57
• LOG S: -3.96
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3