(1S,5R)-6-benzyl-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 734085
• 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)CSc3ccncc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C21H23N3O2S/c25-20(15-27-19-8-10-22-11-9-19)23-13-17-6-7-18(14-23)24(21(17)26)12-16-4-2-1-3-5-16/h1-5,8-11,17-18H,6-7,12-15H2/t17-,18+/m0/s1
• InChIKey: VSXFNXYNHZBCDZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(pyridin-4-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.824575
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.571054
• LogD (pH = 7.4): 1.6715034
• Log P: 1.6729923
• 摩尔折射率: 106.6651 cm^3
• 极化性: 41.442173 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: -3.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5