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

• ChemBase编号: 428666
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N5O2/c1-12-17(13(2)27-23-12)11-24-8-14-6-7-15(10-24)25(9-14)20(26)19-16-4-3-5-18(16)21-22-19/h14-15H,3-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: FTLSFCPICGFSGV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.26
• 极化表面积: 78.26 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.922732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5094485
• LogD (pH = 7.4): 1.1623902
• Log P: 1.5702075
• 摩尔折射率: 104.8252 cm^3
• 极化性: 38.55228 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3