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

• ChemBase编号: 329543
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C16H24N2O2S/c1-12-5-8-21-15(12)16(19)18-10-13-3-4-14(11-18)17(9-13)6-7-20-2/h5,8,13-14H,3-4,6-7,9-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: UROJRMQXKWNEIW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(3-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(3-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(3-methyl-2-thienyl)carbonyl]-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): -0.27024645
• LogD (pH = 7.4): 1.4737519
• Log P: 2.0677712
• 摩尔折射率: 85.7759 cm^3
• 极化性: 32.777542 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4