(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 724435
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O4/c1-11-7-17(13(3)26-11)20(25)22-8-15-5-6-16(9-22)23(19(15)24)10-18-12(2)21-27-14(18)4/h7,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m0/s1
• InChIKey: LGFFDGSXFYKNGW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,5-dimethyl-3-furoyl)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98818344
• LogD (pH = 7.4): 0.98822564
• Log P: 0.9882262
• 摩尔折射率: 101.0831 cm^3
• 极化性: 37.227837 Å^3
• 极化表面积: 79.79 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 3