1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione

• ChemBase编号: 418078
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(C(=O)N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2)c1n(ccc1)C
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H21N5O3/c1-22-8-2-3-16(22)17(25)19(27)24-11-13-4-5-14(24)12-23(10-13)18(26)15-9-20-6-7-21-15/h2-3,6-9,13-14H,4-5,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: VNJLGDWIZYNTFS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19676198
• LogD (pH = 7.4): -0.19676173
• Log P: -0.19676173
• 摩尔折射率: 97.5317 cm^3
• 极化性: 36.883842 Å^3
• 极化表面积: 88.4 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: 5
• 质子供体: 0
• Log P: -1.76
• LOG S: -1.69
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3