propan-2-yl (1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 342511
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)OC(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(OC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)23-17(22)20-10-13-3-4-15(20)11-19(9-13)16(21)14-5-7-18-8-6-14/h5-8,12-13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZKEGJBYAJOAGGR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: isopropyl (1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: isopropyl (1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0874902
• LogD (pH = 7.4): 1.090304
• Log P: 1.09034
• 摩尔折射率: 85.7066 cm^3
• 极化性: 32.995068 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.05
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3