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

• ChemBase编号: 562792
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H22N6O2/c27-19(18-6-5-17(28-18)14-25-10-2-9-23-25)26-12-15-3-4-16(26)13-24(11-15)20-21-7-1-8-22-20/h1-2,5-10,15-16H,3-4,11-14H2/t15-,16+/m0/s1
• InChIKey: OIWWNIKQVUHKJJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4651484
• LogD (pH = 7.4): 1.4673921
• Log P: 1.4674208
• 摩尔折射率: 115.6945 cm^3
• 极化性: 38.618443 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4