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

• ChemBase编号: 704475
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCSc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)CCSc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c25-21-17-9-10-19(24(21)15-18-6-4-5-11-22-18)16-23(14-17)12-13-26-20-7-2-1-3-8-20/h1-8,11,17,19H,9-10,12-16H2/t17-,19+/m0/s1
• InChIKey: ADCRQWZLOYYJAD-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(phenylsulfanyl)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(phenylsulfanyl)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(phenylthio)ethyl]-6-(2-pyridinylmethyl)-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): 0.30435094
• LogD (pH = 7.4): 2.0683155
• Log P: 2.7063644
• 摩尔折射率: 106.5174 cm^3
• 极化性: 41.767666 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6