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

• ChemBase编号: 637239
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(20-8-7-19(27-20)15-25-10-2-9-22-25)24-13-17-5-6-18(14-24)23(12-17)11-16-3-1-4-16/h2,7-10,16-18H,1,3-6,11-15H2/t17-,18-/m1/s1
• InChIKey: QIKOLPFLVPPZJT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1275837
• LogD (pH = 7.4): 0.48969728
• Log P: 2.046171
• 摩尔折射率: 115.1287 cm^3
• 极化性: 39.643402 Å^3
• 极化表面积: 54.51 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: 2.14
• LOG S: -3.71
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5