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

• ChemBase编号: 330034
• 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)CO)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O5/c1-11-16(12(2)27-20-11)9-22-14-4-3-13(18(22)24)7-21(8-14)19(25)17-6-5-15(10-23)26-17/h5-6,13-14,23H,3-4,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GDZRYIRHNQJDEV-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-(hydroxymethyl)furan-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-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[5-(hydroxymethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.64085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33828664
• LogD (pH = 7.4): -0.3382448
• Log P: -0.338244
• 摩尔折射率: 97.3546 cm^3
• 极化性: 36.212574 Å^3
• 极化表面积: 100.02 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: 1
• Log P: -0.58
• LOG S: -2.74
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 4