(1S,5R)-3-[2-(phenylsulfanyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 682748
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3ccccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1)CSc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-20(15-27-19-7-2-1-3-8-19)23-12-16-9-10-18(14-23)24(21(16)26)13-17-6-4-5-11-22-17/h1-8,11,16,18H,9-10,12-15H2/t16-,18+/m0/s1
• InChIKey: OAVRYMHGQUYMOG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(phenylsulfanyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(phenylsulfanyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(phenylthio)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.82464
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7367915
• LogD (pH = 7.4): 1.7542368
• Log P: 1.7544643
• 摩尔折射率: 106.1429 cm^3
• 极化性: 41.44156 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5