(1S,5R)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 445684
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3c[nH]nc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H28N4O2/c24-18(6-2-5-15-9-20-21-10-15)22-12-16-7-8-17(13-22)23(19(16)25)11-14-3-1-4-14/h9-10,14,16-17H,1-8,11-13H2,(H,20,21)/t16-,17+/m0/s1
• InChIKey: HSWSAWMHRUQVHF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.427396
• LogD (pH = 7.4): 1.4275388
• Log P: 1.4275407
• 摩尔折射率: 95.9583 cm^3
• 极化性: 36.8465 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6