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

• ChemBase编号: 833371
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H22N4O2/c1-21-10-4-6-17(21)19(25)23-12-14-7-8-15(23)13-22(11-14)18(24)16-5-2-3-9-20-16/h2-6,9-10,14-15H,7-8,11-13H2,1H3/t14-,15+/m0/s1
• InChIKey: RXTJVZCVLGCODP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrrole-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1612363
• LogD (pH = 7.4): 1.1612518
• Log P: 1.1612519
• 摩尔折射率: 94.7471 cm^3
• 极化性: 35.61727 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2