(1S,5R)-N-ethyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 334031
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H22N4O2/c1-2-17-16(22)20-10-12-6-7-13(20)11-19(9-12)15(21)14-5-3-4-8-18-14/h3-5,8,12-13H,2,6-7,9-11H2,1H3,(H,17,22)/t12-,13+/m0/s1
• InChIKey: UPZPUCCZKMXDCL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-ethyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-ethyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-ethyl-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• 极化性: 31.59641 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.912495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33043885
• LogD (pH = 7.4): 0.33045447
• Log P: 0.3304547
• 摩尔折射率: 82.8656 cm^3

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.94