(1R,5R)-6-(2-methoxyethyl)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 519812
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O3/c1-25-10-9-21-11-15-3-4-16(21)13-22(12-15)19(24)18-6-5-17(26-18)14-23-8-2-7-20-23/h2,5-8,15-16H,3-4,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: DZYQQMJEROLLMD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-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): -1.6215667
• LogD (pH = 7.4): 0.13282683
• Log P: 0.7740494
• 摩尔折射率: 109.6292 cm^3
• 极化性: 37.40459 Å^3
• 极化表面积: 63.74 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.17
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6