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

• ChemBase编号: 793188
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-22(18-12-23-26(15-18)20-4-2-1-3-5-20)25-14-17-6-7-21(25)16-24(13-17)19-8-10-28-11-9-19/h1-5,12,15,17,19,21H,6-11,13-14,16H2/t17-,21+/m0/s1
• InChIKey: KXYAYWYMRYUXLI-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4762894
• LogD (pH = 7.4): 0.106799
• Log P: 1.7354486
• 摩尔折射率: 109.6385 cm^3
• 极化性: 42.373177 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3