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

• ChemBase编号: 319970
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C14H19N3O2/c1-10(18)16-7-11-4-5-12(9-16)17(8-11)14(19)13-3-2-6-15-13/h2-3,6,11-12,15H,4-5,7-9H2,1H3/t11-,12+/m0/s1
• InChIKey: WTEWUPKEZLGRTR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.752567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08477669
• LogD (pH = 7.4): -0.08477664
• Log P: -0.08477645
• 摩尔折射率: 71.7088 cm^3
• 极化性: 27.222286 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.31
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1