2-methylpropyl (1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 782878
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OCC(C)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CC(COC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)12-24-18(23)20-9-14-6-7-16(11-20)21(17(14)22)10-15-5-3-4-8-19-15/h3-5,8,13-14,16H,6-7,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QHQONWARYSWOAZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: 2-methylpropyl (1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: isobutyl (1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6089277
• LogD (pH = 7.4): 1.626373
• Log P: 1.6266005
• 摩尔折射率: 89.1053 cm^3
• 极化性: 35.038857 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.76
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5