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

• ChemBase编号: 402454
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCSc1ccccc1)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCSc1ccccc1
• InChI: InChI=1S/C18H28N2OS/c1-21-11-9-20-14-16-7-8-17(20)15-19(13-16)10-12-22-18-5-3-2-4-6-18/h2-6,16-17H,7-15H2,1H3/t16-,17+/m0/s1
• InChIKey: HGUBOYUNTPVWFX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[2-(phenylthio)ethyl]-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): -0.8331717
• LogD (pH = 7.4): 0.72764355
• Log P: 2.7306523
• 摩尔折射率: 95.9542 cm^3
• 极化性: 37.780415 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.96
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7