(1S,5R)-6-benzyl-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 818319
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(=O)n(cc3)CC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-2-23-11-10-17(12-20(23)26)21(27)24-14-18-8-9-19(15-24)25(22(18)28)13-16-6-4-3-5-7-16/h3-7,10-12,18-19H,2,8-9,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: ZVIJYADFCYUMCF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1549507
• LogD (pH = 7.4): 1.1549522
• Log P: 1.1549522
• 摩尔折射率: 107.4627 cm^3
• 极化性: 40.752594 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4