(1S,5R)-6-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590831
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C21H28N4O2/c1-3-24-14-18(10-22-24)21(26)25-13-17-4-7-19(25)15-23(12-17)11-16-5-8-20(27-2)9-6-16/h5-6,8-10,14,17,19H,3-4,7,11-13,15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: HHBOVRUQZGJKEZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethylpyrazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53761446
• LogD (pH = 7.4): 1.2352473
• Log P: 2.039914
• 摩尔折射率: 117.5291 cm^3
• 极化性: 40.4878 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5