2-(phenylsulfanyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 854098
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CSc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CSc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-20(15-27-18-6-2-1-3-7-18)24-13-16-9-10-17(24)14-23(12-16)21(26)19-8-4-5-11-22-19/h1-8,11,16-17H,9-10,12-15H2/t16-,17+/m0/s1
• InChIKey: APORGKMQLYBCHG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(phenylsulfanyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(phenylthio)acetyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.79758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0749588
• LogD (pH = 7.4): 2.074974
• Log P: 2.0749743
• 摩尔折射率: 106.949 cm^3
• 极化性: 41.233803 Å^3
• 极化表面积: 53.51 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: 1.84
• LOG S: -3.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4