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

• ChemBase编号: 621431
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)OC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O5/c1-11-15(12(2)27-20-11)10-22-14-5-4-13(18(22)23)8-21(9-14)19(24)16-6-7-17(25-3)26-16/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ZTLACBJDFXGULM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44068176
• LogD (pH = 7.4): 0.44072384
• Log P: 0.44072437
• 摩尔折射率: 96.3777 cm^3
• 极化性: 36.274166 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.05
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 4