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

• ChemBase编号: 525204
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(c1c([nH]cc1)C)N1[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)c1cc[nH]c1C
• InChI: InChI=1S/C19H22N4O2/c1-13-16(7-9-20-13)18(24)23-11-14-5-6-15(23)12-22(10-14)19(25)17-4-2-3-8-21-17/h2-4,7-9,14-15,20H,5-6,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: MOPMKOYFJZXSGT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2171204
• LogD (pH = 7.4): 1.2171359
• Log P: 1.217136
• 摩尔折射率: 95.1226 cm^3
• 极化性: 35.620514 Å^3
• 极化表面积: 69.3 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: 1
• Log P: -0.64
• LOG S: -2.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2