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

• ChemBase编号: 432380
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C17H25N3O2S/c1-22-9-8-19-10-13-5-6-14(19)12-20(11-13)17(21)15-4-3-7-18-16(15)23-2/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OZMACONNRUUQFV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{[2-(methylthio)-3-pyridinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8885307
• LogD (pH = 7.4): 0.88207304
• Log P: 1.6464707
• 摩尔折射率: 94.7603 cm^3
• 极化性: 36.34954 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.42
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5