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

• ChemBase编号: 727626
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c24-19(18-16-2-1-3-17(16)20-21-18)23-11-13-4-5-15(23)12-22(10-13)14-6-8-25-9-7-14/h13-15H,1-12H2,(H,20,21)/t13-,15+/m0/s1
• InChIKey: RKGKIJSGYKDWAN-DZGCQCFKSA-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.922737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0734355
• LogD (pH = 7.4): -0.46567935
• Log P: 1.1114436
• 摩尔折射率: 97.5049 cm^3
• 极化性: 36.766644 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2