(1S,5R)-3-(oxan-4-yl)-6-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 447053
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H28N4O2/c27-22(18-4-2-17(3-5-18)21-7-10-23-24-21)26-14-16-1-6-20(26)15-25(13-16)19-8-11-28-12-9-19/h2-5,7,10,16,19-20H,1,6,8-9,11-15H2,(H,23,24)/t16-,20+/m0/s1
• InChIKey: LSCKXVYZRURFCH-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-3-yl)benzoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.759092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3476082
• LogD (pH = 7.4): 0.063336834
• Log P: 1.9868897
• 摩尔折射率: 109.7284 cm^3
• 极化性: 43.049847 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3