(1S,5R)-6-benzyl-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 778951
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nccc3)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-27-19-18(8-5-11-22-19)21(26)23-13-16-9-10-17(14-23)24(20(16)25)12-15-6-3-2-4-7-15/h2-8,11,16-17H,9-10,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: FAPVHFWGNCCVDT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-methoxy-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9724311
• LogD (pH = 7.4): 1.9724941
• Log P: 1.972495
• 摩尔折射率: 101.7069 cm^3
• 极化性: 38.870907 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4