{5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol

• ChemBase编号: 522542
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2oc(cc2)CO)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O4/c1-12-17(13(2)26-20-12)10-21-7-14-3-4-15(9-21)22(8-14)19(24)18-6-5-16(11-23)25-18/h5-6,14-15,23H,3-4,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FQPSRABANDZYSP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol
• 别名: [5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.640565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8230315
• LogD (pH = 7.4): -0.12911867
• Log P: 0.32129198
• 摩尔折射率: 97.6814 cm^3
• 极化性: 36.45521 Å^3
• 极化表面积: 82.95 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: 0.2
• LOG S: -3.3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4