5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 730086
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c20-17-7-5-14(9-22-17)18(25)24-11-13-4-6-15(24)12-23(10-13)19(26)16-3-1-2-8-21-16/h1-3,5,7-9,13,15H,4,6,10-12H2,(H2,20,22)/t13-,15+/m0/s1
• InChIKey: MKNNRPPWRPIDFY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3012982
• LogD (pH = 7.4): 0.4826193
• Log P: 0.4855498
• 摩尔折射率: 98.0711 cm^3
• 极化性: 36.397533 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.74
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2