2-cyclopentyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 445607
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)CC1CCCC1
• InChI: InChI=1S/C19H26N4O2/c24-18(9-14-3-1-2-4-14)23-12-15-5-6-16(23)13-22(11-15)19(25)17-10-20-7-8-21-17/h7-8,10,14-16H,1-6,9,11-13H2/t15-,16+/m0/s1
• InChIKey: REQSAISDXGRWMN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(cyclopentylacetyl)-3-(pyrazin-2-ylcarbonyl)-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): 0.7233766
• LogD (pH = 7.4): 0.7233788
• Log P: 0.72337884
• 摩尔折射率: 93.563 cm^3
• 极化性: 36.201656 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.55
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3