(1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 653515
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c25-21(20-8-4-5-11-22-20)24-15-17-9-10-18(16-24)23(14-17)12-13-26-19-6-2-1-3-7-19/h1-8,11,17-18H,9-10,12-16H2/t17-,18-/m1/s1
• InChIKey: CFJJIRBPIAPTME-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(phenylthio)ethyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.517175
• LogD (pH = 7.4): 2.2856388
• Log P: 3.0268745
• 摩尔折射率: 107.3235 cm^3
• 极化性: 41.55593 Å^3
• 极化表面积: 36.44 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: 2.75
• LOG S: -4.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5