2-(2,3-dihydro-1H-isoindol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 658106
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O/c27-21(15-24-12-17-3-1-2-4-18(17)13-24)26-11-16-5-6-19(26)14-25(10-16)20-9-22-7-8-23-20/h1-4,7-9,16,19H,5-6,10-15H2/t16-,19+/m0/s1
• InChIKey: HAKHKGFPPKPKMG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1,3-dihydro-2H-isoindol-2-ylacetyl)-3-(2-pyrazinyl)-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): 0.27447936
• LogD (pH = 7.4): 1.2075038
• Log P: 1.2517014
• 摩尔折射率: 105.2252 cm^3
• 极化性: 40.067593 Å^3
• 极化表面积: 52.57 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: 1.9
• LOG S: -3.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3