(1R,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 770868
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3oc(cc3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H26N4O2/c1-2-3-17-6-7-18(26-17)14-23-11-15-4-5-16(23)13-24(12-15)20(25)19-10-21-8-9-22-19/h6-10,15-16H,2-5,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: UHHBNYHEMLQRHT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-propyl-2-furyl)methyl]-3-(2-pyrazinylcarbonyl)-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): -0.49215588
• LogD (pH = 7.4): 1.1806965
• Log P: 1.5903215
• 摩尔折射率: 99.3937 cm^3
• 极化性: 38.089203 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5