(1R,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 344175
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-11-10-22-13-16-6-7-19(22)15-23(14-16)20(25)17-4-2-5-18(12-17)24-9-3-8-21-24/h2-5,8-9,12,16,19H,6-7,10-11,13-15H2,1H3/t16-,19-/m1/s1
• InChIKey: VCBCVFHYRFZIMI-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[3-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-1-yl)benzoyl]-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): -0.96109104
• LogD (pH = 7.4): 0.81215924
• Log P: 1.7272869
• 摩尔折射率: 102.2065 cm^3
• 极化性: 39.413246 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: 0.78
• LOG S: -2.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5