(1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 722404
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21N5O2/c1-21-8-2-3-16(21)18(25)23-11-13-4-5-14(23)12-22(10-13)17(24)15-9-19-6-7-20-15/h2-3,6-9,13-14H,4-5,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: XVIDZIKRAHGAMY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrrole-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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): -0.056420833
• LogD (pH = 7.4): -0.056420483
• Log P: -0.05642048
• 摩尔折射率: 92.5902 cm^3
• 极化性: 34.749924 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.69
• LOG S: -1.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2